The physical space model of the Tsai-type quasicrystal

Buganski, I.; Strzalka, R.; Wolny, J.

doi:10.1107/S2052520624000763

The physical space model of the Tsai-type quasicrystal

The binary Cd_5.7Yb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral units in the Ammann–Kramer–Neri tiling. The unique decoration is found for units with an edge length of 24.1 Å and 3m internal point symmetry. The structural refinement was carried out for two underlying tilings generated by the projection method for 6D space. The difference lies in the location of the origin point which for one tiling is in the vertex and for the second one in the center of the 6D unit cell. The two tilings exhibit mutual duality. The choice of the tiling has a minor effect on the final structural model as both converge to an R factor of ∼11.5%. The main difference is related to the treatment of the Cd4 tetrahedral motif which is either orientationally ordered and aligned with the threefold axis or disordered and modeled as a partially occupied icosahedron. Both models can be presented as a covering by rhombic triacontahedral clusters with identical positions of clusters within rhombohedral units. The shell structure is Tsai-type in the case of the first tiling and Bergman-type for the other.

Keywords: quasicrystal; structure refinement; icosahedral symmetry; Tsai cluster; Bergman cluster.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520624000763/dk5124sup1.cif Contains datablocks CdYb_Tsai_Acute_asymm, CdYb_Tsai_Obtuse_asymm, CdYb_Bergman_Acute_asymm, CdYb_Bergman_Obtuse_asymm
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520624000763/dk5124CdYb_Bergmansup2.hkl Contains datablock CdYb_Bergman
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520624000763/dk5124CdYb_Tsaisup3.hkl Contains datablock CdYb_Tsai
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520624000763/dk5124sup4.pdf Tables S1 and S2 with model parameters

CCDC references: 2327383; 2327384; 2327385; 2327386

Computing details top

(CdYb_Tsai_Acute_asymm) top

Crystal data top

P1	α = 63.43°
a = 24.098991 Å	β = 63.43°
b = 24.098991 Å	γ = 63.43°
c = 24.098991 Å

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq	Occ. (<1)
Cd1	0.617608	0.000000	0.000000	1.086041*
Yb1	0.226457	0.000000	0.000000	5.907096*
Cd2	0.381555	0.000000	0.000000	2.552553*
Cd3	0.498711	0.000000	0.000000	1.291619*
Yb2	0.765693	0.000000	0.000000	0.585111*
Cd4	0.064916	0.064916	0.064916	0.898793*
Cd5	0.264234	0.081107	0.064969	2.042896*
Cd6	0.619148	0.000000	0.120387	1.778810*
Cd7	0.817403	0.000000	0.115201	1.089748*
Cd8	0.494165	0.076114	0.076115	1.960878*
Cd9	0.386560	0.009428	0.139960	0.187245*
Cd10	0.682179	0.098407	0.100767	0.657401*
Cd11	0.159211	0.000000	0.159201	4.988097*
Cd12	0.876468	0.000000	0.198806	1.425286*
Cd13	0.383639	0.119819	0.165701	2.242564*
Yb3	0.773782	0.141830	0.142582	2.156770*
Cd14	0.631412	0.000000	0.226580	0.876698*
Yb4	1.000000	0.000000	0.229283	0.640529*
Cd15	0.150060	0.150060	0.150060	0.735654*
Yb5	0.524141	0.146349	0.149741	1.183633*
Cd16	0.268006	0.145284	0.145284	1.270462*
Cd17	0.477036	0.021653	0.223579	1.878095*
Yb6	0.237966	0.000000	0.238207	0.378051*
Cd18	0.738651	0.000000	0.252677	0.520399*
Cd19	0.617298	0.119010	0.236324	0.704352*
Cd20	0.848735	0.112102	0.247759	1.026318*
Cd21	0.278043	0.085871	0.286299	2.165087*
Cd22	0.384460	0.144488	0.263025	1.572269*
Cd23	0.500720	0.073793	0.306922	1.075967*
Cd24	0.704231	0.105588	0.303713	1.406362*
Yb7	0.391428	0.000000	0.376393	0.018349*
Yb8	0.228844	0.238678	0.225405	5.961540*
Cd25	0.619671	0.236811	0.236810	0.961150*
Cd26	0.731982	0.239612	0.239672	1.225825*
Yb9	0.621525	0.000000	0.386692	1.158283*
Cd27	0.877314	0.000000	0.362609	1.070819*
Cd28	1.000000	0.000000	0.381735	2.913025*
Cd29	0.465025	0.240245	0.243759	0.003664*
Cd30	0.733314	0.000000	0.434640	3.920357*
Cd31	0.527611	0.157186	0.360529	1.447115*
Cd32	0.386799	0.144949	0.386799	2.010984*
Yb10	0.764356	0.139647	0.386179	1.053816*
Cd33	0.453018	0.022055	0.453018	1.745710*
Cd34	0.294474	0.294474	0.294474	0.897086*
Cd35	0.501329	0.300129	0.321623	2.183059*
Cd36	0.617487	0.107935	0.441528	1.600309*
Cd37	0.804853	0.000000	0.504859	2.090599*
Cd38	1.000000	0.000000	0.500000	2.144199*
Cd39	0.880499	0.088983	0.455441	0.610035*
Cd40	0.614447	0.246604	0.367021	0.546710*
Cd41	0.388260	0.261833	0.388260	1.514854*
Cd42	0.518233	0.058771	0.546595	5.559081*
Cd43	0.377737	0.377709	0.377627	2.515964*
Cd44	0.608126	0.384710	0.384710	1.335000*
Cd45	0.501026	0.380363	0.380363	0.794440*
Cd46	0.714274	0.259280	0.457449	1.480357*
Yb11	0.477148	0.230275	0.477148	1.075367*
Cd47	0.617740	0.195618	0.497682	1.427398*
Cd48	0.795734	0.190351	0.501707	4.101551*
Cd49	0.740571	0.125778	0.540949	0.848499*
Yb12	0.842629	0.000000	0.617760	2.824529*
Cd50	1.000000	0.000000	0.617906	1.503187*
Cd51	0.651222	0.000000	0.632007	4.105138*
Cd52	0.520014	0.311240	0.519984	3.289967*
Cd53	0.772683	0.152525	0.633180	0.726183*
Cd54	0.687189	0.073418	0.687189	1.409037*
Cd55	0.612910	0.378431	0.499842	0.172273*
Cd56	0.882148	0.067915	0.694631	0.662029*
Yb13	0.465578	0.466656	0.464311	0.884304*
Yb14	0.619557	0.228266	0.618405	0.002598*
Cd57	0.774917	0.000000	0.774917	0.795716*
Yb15	1.000000	0.000000	0.769666	0.652639*
Cd58	0.841175	0.000000	0.841175	3.369841*
Cd59	0.766795	0.143787	0.766795	0.529660*
Cd60	0.616621	0.385104	0.616618	0.733441*
Cd61	0.689492	0.265394	0.689492	1.295206*
Cd62	0.888356	0.068069	0.888356	1.233853*
Cd63	0.331260	0.065849	0.249569	5.894870*
Cd64	1.000000	0.000000	0.073510	2.156689*
Cd65	0.897147	0.079415	0.108541	5.695273*
Cd66	0.902540	0.074767	0.785934	5.887703*
Cd67	0.060000	0.000000	0.000000	0.000000*	0.300000
Cd68	−0.000000	0.060000	0.000000	0.000000*	0.300000
Cd69	0.037082	0.037082	−0.060000	0.000000*	0.300000
Cd70	0.060000	−0.037082	−0.037082	0.000000*	0.300000
Cd71	0.037082	−0.060000	0.037082	0.000000*	0.300000
Cd72	−0.000000	−0.000000	0.060000	0.000000*	0.300000
Cd73	−0.060000	0.000000	0.000000	0.000000*	0.300000
Cd74	0.000000	−0.060000	−0.000000	0.000000*	0.300000
Cd75	−0.037082	−0.037082	0.060000	0.000000*	0.300000
Cd76	−0.060000	0.037082	0.037082	0.000000*	0.300000
Cd77	−0.037082	0.060000	−0.037082	0.000000*	0.300000
Cd78	0.000000	0.000000	−0.060000	0.000000*	0.300000
Cd79	1.060000	0.000000	0.000000	0.000000*	0.300000
Cd80	1.000000	0.060000	0.000000	0.000000*	0.300000
Cd81	1.037082	0.037082	−0.060000	0.000000*	0.300000
Cd82	1.060000	−0.037082	−0.037082	0.000000*	0.300000
Cd83	1.037082	−0.060000	0.037082	0.000000*	0.300000
Cd84	1.000000	0.000000	0.060000	0.000000*	0.300000
Cd85	0.940000	0.000000	0.000000	0.000000*	0.300000
Cd86	1.000000	−0.060000	0.000000	0.000000*	0.300000
Cd87	0.962918	−0.037082	0.060000	0.000000*	0.300000
Cd88	0.940000	0.037082	0.037082	0.000000*	0.300000
Cd89	0.962918	0.060000	−0.037082	0.000000*	0.300000
Cd90	1.000000	0.000000	−0.060000	0.000000*	0.300000
Cd91	1.060000	0.000000	1.000000	0.000000*	0.300000
Cd92	1.000000	0.060000	1.000000	0.000000*	0.300000
Cd93	1.037082	0.037082	0.940000	0.000000*	0.300000
Cd94	1.060000	−0.037082	0.962918	0.000000*	0.300000
Cd95	1.037082	−0.060000	1.037082	0.000000*	0.300000
Cd96	1.000000	0.000000	1.060000	0.000000*	0.300000
Cd97	0.940000	0.000000	1.000000	0.000000*	0.300000
Cd98	1.000000	−0.060000	1.000000	0.000000*	0.300000
Cd99	0.962918	−0.037082	1.060000	0.000000*	0.300000
Cd100	0.940000	0.037082	1.037082	0.000000*	0.300000
Cd101	0.962918	0.060000	0.962918	0.000000*	0.300000
Cd102	1.000000	0.000000	0.940000	0.000000*	0.300000

(CdYb_Tsai_Obtuse_asymm) top

Crystal data top

P1	α = 116.56°
a = 24.098991 Å	β = 116.56°
b = 24.098991 Å	γ = 116.56°
c = 24.098991 Å

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq	Occ. (<1)
Cd1	0.870946	0.000000	0.789824	0.823247*
Yb1	1.000000	0.000000	0.768605	0.976392*
Cd2	0.736141	0.000000	0.762149	1.168360*
Yb2	0.616037	0.000000	0.607466	2.207714*
Cd3	0.883135	0.000000	0.611561	5.388312*
Cd4	0.765070	0.000000	0.615128	2.943914*
Cd5	1.000000	0.000000	0.618569	2.879475*
Cd6	0.762999	0.140430	0.634784	3.105255*
Cd7	1.000000	0.000000	0.500017	3.281992*
Cd8	0.620626	0.135412	0.599009	1.552200*
Cd9	0.734425	0.003550	0.454985	5.040084*
Cd10	0.805311	0.276830	0.599741	5.544328*
Cd11	0.626055	0.271207	0.626057	1.249389*
Yb3	0.395615	0.000000	0.378034	5.840810*
Yb4	0.631470	0.000000	0.382854	1.974246*
Cd12	0.882961	0.000000	0.388157	2.698844*
Cd13	1.000000	0.000000	0.381361	2.888950*
Cd14	0.623114	0.389326	0.623099	4.657634*
Cd15	0.775178	0.034109	0.413581	5.836272*
Cd16	0.568330	0.107926	0.424542	3.962097*
Cd17	0.492755	0.188300	0.420292	2.273452*
Cd18	0.702956	0.088646	0.320855	2.333337*
Yb5	0.608338	0.379096	0.495910	0.089463*
Cd19	0.254164	0.000000	0.254161	1.135295*
Yb6	0.770125	0.000000	0.239602	5.804203*
Cd20	0.399810	0.000000	0.250960	1.415174*
Yb7	0.369036	0.228964	0.373618	0.453570*
Yb8	0.622665	0.210128	0.372913	5.984342*
Cd21	0.510288	0.003162	0.215977	2.013968*
Yb9	1.000000	0.000000	0.224679	5.604510*
Cd22	0.838418	0.003035	0.155491	0.235714*
Yb10	0.618904	0.000000	0.156332	0.642769*
Cd23	0.612749	0.153843	0.228498	2.539884*
Cd24	0.424967	0.181286	0.266958	0.093984*
Cd25	0.509050	0.401654	0.401654	1.043505*
Cd26	0.643215	0.340977	0.379527	5.307759*
Cd27	0.186763	0.000000	0.115034	0.443598*
Cd28	0.378887	0.000000	0.121958	1.126161*
Cd29	0.328382	0.328380	0.328385	3.450376*
Cd30	0.810727	0.116058	0.189052	3.173633*
Cd31	0.311744	0.190382	0.190382	0.511750*
Cd32	0.508426	0.196395	0.196446	0.254199*	0.697217
Yb11	0.508426	0.196395	0.196446	0.254199*	0.302783
Cd33	0.738241	0.197670	0.197890	1.267561*
Yb12	0.231478	0.000000	0.000000	0.326498*
Cd34	0.382389	0.000000	0.000000	1.088519*
Cd35	0.501147	0.000000	0.000000	1.445992*
Cd36	0.616808	0.000000	0.000000	5.089772*
Yb13	0.767706	0.000000	0.000000	1.295092*
Cd37	0.515431	0.002244	0.402776	5.555591*
Cd38	0.799801	0.247104	0.497349	5.114839*
Cd39	0.761855	0.236024	0.371419	3.556615*
Cd40	0.844683	0.137013	0.395277	5.342634*
Cd41	0.944858	0.041095	0.913982	4.304064*
Cd42	0.890493	0.212270	0.617315	2.690405*
Cd43	0.848540	0.152904	0.826855	5.201151*
Cd44	0.784002	0.219419	0.811358	5.033683*
Cd45	0.896621	0.023836	0.280935	5.873314*
Cd46	0.060000	0.000000	0.000000	0.000000*	0.300000
Cd47	−0.060000	−0.097082	−0.097082	0.000000*	0.300000
Cd48	0.000000	−0.060000	0.000000	0.000000*	0.300000
Cd49	0.097082	0.060000	0.097082	0.000000*	0.300000
Cd50	0.097082	0.097082	0.060000	0.000000*	0.300000
Cd51	0.000000	0.000000	−0.060000	0.000000*	0.300000
Cd52	−0.060000	0.000000	0.000000	0.000000*	0.300000
Cd53	0.060000	0.097082	0.097082	0.000000*	0.300000
Cd54	−0.000000	0.060000	0.000000	0.000000*	0.300000
Cd55	−0.097082	−0.060000	−0.097082	0.000000*	0.300000
Cd56	−0.097082	−0.097082	−0.060000	0.000000*	0.300000
Cd57	−0.000000	−0.000000	0.060000	0.000000*	0.300000
Cd58	1.060000	0.000000	0.000000	0.000000*	0.300000
Cd59	0.940000	−0.097082	−0.097082	0.000000*	0.300000
Cd60	1.000000	−0.060000	0.000000	0.000000*	0.300000
Cd61	1.097082	0.060000	0.097082	0.000000*	0.300000
Cd62	1.097082	0.097082	0.060000	0.000000*	0.300000
Cd63	1.000000	0.000000	−0.060000	0.000000*	0.300000
Cd64	0.940000	0.000000	0.000000	0.000000*	0.300000
Cd65	1.060000	0.097082	0.097082	0.000000*	0.300000
Cd66	1.000000	0.060000	0.000000	0.000000*	0.300000
Cd67	0.902918	−0.060000	−0.097082	0.000000*	0.300000
Cd68	0.902918	−0.097082	−0.060000	0.000000*	0.300000
Cd69	1.000000	0.000000	0.060000	0.000000*	0.300000
Cd70	1.060000	0.000000	1.000000	0.000000*	0.300000
Cd71	0.940000	−0.097082	0.902918	0.000000*	0.300000
Cd72	1.000000	−0.060000	1.000000	0.000000*	0.300000
Cd73	1.097082	0.060000	1.097082	0.000000*	0.300000
Cd74	1.097082	0.097082	1.060000	0.000000*	0.300000
Cd75	1.000000	0.000000	0.940000	0.000000*	0.300000
Cd76	0.940000	0.000000	1.000000	0.000000*	0.300000
Cd77	1.060000	0.097082	1.097082	0.000000*	0.300000
Cd78	1.000000	0.060000	1.000000	0.000000*	0.300000
Cd79	0.902918	−0.060000	0.902918	0.000000*	0.300000
Cd80	0.902918	−0.097082	0.940000	0.000000*	0.300000
Cd81	1.000000	0.000000	1.060000	0.000000*	0.300000

(CdYb_Bergman_Acute_asymm) top

Crystal data top

P1	α = 63.43°
a = 24.098991 Å	β = 63.43°
b = 24.098991 Å	γ = 63.43°
c = 24.098991 Å

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq	Occ. (<1)
Cd1	0.617608	0.000000	0.000000	1.086041*
Yb1	0.226457	0.000000	0.000000	5.907096*
Cd2	0.381555	0.000000	0.000000	2.552553*
Cd3	0.498711	0.000000	0.000000	1.291619*
Yb2	0.765693	0.000000	0.000000	0.585111*
Cd4	0.064916	0.064916	0.064916	0.898793*
Cd5	0.264234	0.081107	0.064969	2.042896*
Cd6	0.619148	0.000000	0.120387	1.778810*
Cd7	0.817403	0.000000	0.115201	1.089748*
Cd8	0.494165	0.076114	0.076115	1.960878*
Cd9	0.386560	0.009428	0.139960	0.187245*
Cd10	0.682179	0.098407	0.100767	0.657401*
Cd11	0.159211	0.000000	0.159201	4.988097*
Cd12	0.876468	0.000000	0.198806	1.425286*
Cd13	0.383639	0.119819	0.165701	2.242564*
Yb3	0.773782	0.141830	0.142582	2.156770*
Cd14	0.631412	0.000000	0.226580	0.876698*
Yb4	1.000000	0.000000	0.229283	0.640529*
Cd15	0.150060	0.150060	0.150060	0.735654*
Yb5	0.524141	0.146349	0.149741	1.183633*
Cd16	0.268006	0.145284	0.145284	1.270462*
Cd17	0.477036	0.021653	0.223579	1.878095*
Yb6	0.237966	0.000000	0.238207	0.378051*
Cd18	0.738651	0.000000	0.252677	0.520399*
Cd19	0.617298	0.119010	0.236324	0.704352*
Cd20	0.848735	0.112102	0.247759	1.026318*
Cd21	0.278043	0.085871	0.286299	2.165087*
Cd22	0.384460	0.144488	0.263025	1.572269*
Cd23	0.500720	0.073793	0.306922	1.075967*
Cd24	0.704231	0.105588	0.303713	1.406362*
Yb7	0.391428	0.000000	0.376393	0.018349*
Yb8	0.228844	0.238678	0.225405	5.961540*
Cd25	0.619671	0.236811	0.236810	0.961150*
Cd26	0.731982	0.239612	0.239672	1.225825*
Yb9	0.621525	0.000000	0.386692	1.158283*
Cd27	0.877314	0.000000	0.362609	1.070819*
Cd28	1.000000	0.000000	0.381735	2.913025*
Cd29	0.465025	0.240245	0.243759	0.003664*
Cd30	0.733314	0.000000	0.434640	3.920357*
Cd31	0.527611	0.157186	0.360529	1.447115*
Cd32	0.386799	0.144949	0.386799	2.010984*
Yb10	0.764356	0.139647	0.386179	1.053816*
Cd33	0.453018	0.022055	0.453018	1.745710*
Cd34	0.294474	0.294474	0.294474	0.897086*
Cd35	0.501329	0.300129	0.321623	2.183059*
Cd36	0.617487	0.107935	0.441528	1.600309*
Cd37	0.804853	0.000000	0.504859	2.090599*
Cd38	1.000000	0.000000	0.500000	2.144199*
Cd39	0.880499	0.088983	0.455441	0.610035*
Cd40	0.614447	0.246604	0.367021	0.546710*
Cd41	0.388260	0.261833	0.388260	1.514854*
Cd42	0.518233	0.058771	0.546595	5.559081*
Cd43	0.377737	0.377709	0.377627	2.515964*
Cd44	0.608126	0.384710	0.384710	1.335000*
Cd45	0.501026	0.380363	0.380363	0.794440*
Cd46	0.714274	0.259280	0.457449	1.480357*
Yb11	0.477148	0.230275	0.477148	1.075367*
Cd47	0.617740	0.195618	0.497682	1.427398*
Cd48	0.795734	0.190351	0.501707	4.101551*
Cd49	0.740571	0.125778	0.540949	0.848499*
Yb12	0.842629	0.000000	0.617760	2.824529*
Cd50	1.000000	0.000000	0.617906	1.503187*
Cd51	0.651222	0.000000	0.632007	4.105138*
Cd52	0.520014	0.311240	0.519984	3.289967*
Cd53	0.772683	0.152525	0.633180	0.726183*
Cd54	0.687189	0.073418	0.687189	1.409037*
Cd55	0.612910	0.378431	0.499842	0.172273*
Cd56	0.882148	0.067915	0.694631	0.662029*
Yb13	0.465578	0.466656	0.464311	0.884304*
Yb14	0.619557	0.228266	0.618405	0.002598*
Cd57	0.774917	0.000000	0.774917	0.795716*
Yb15	1.000000	0.000000	0.769666	0.652639*
Cd58	0.841175	0.000000	0.841175	3.369841*
Cd59	0.766795	0.143787	0.766795	0.529660*
Cd60	0.616621	0.385104	0.616618	0.733441*
Cd61	0.689492	0.265394	0.689492	1.295206*
Cd62	0.888356	0.068069	0.888356	1.233853*
Cd63	0.331260	0.065849	0.249569	5.894870*
Cd64	1.000000	0.000000	0.073510	2.156689*
Cd65	0.897147	0.079415	0.108541	5.695273*
Cd66	0.902540	0.074767	0.785934	5.887703*
Cd67	0.060000	0.000000	0.000000	0.000000*	0.300000
Cd68	−0.000000	0.060000	0.000000	0.000000*	0.300000
Cd69	0.037082	0.037082	−0.060000	0.000000*	0.300000
Cd70	0.060000	−0.037082	−0.037082	0.000000*	0.300000
Cd71	0.037082	−0.060000	0.037082	0.000000*	0.300000
Cd72	−0.000000	−0.000000	0.060000	0.000000*	0.300000
Cd73	−0.060000	0.000000	0.000000	0.000000*	0.300000
Cd74	0.000000	−0.060000	−0.000000	0.000000*	0.300000
Cd75	−0.037082	−0.037082	0.060000	0.000000*	0.300000
Cd76	−0.060000	0.037082	0.037082	0.000000*	0.300000
Cd77	−0.037082	0.060000	−0.037082	0.000000*	0.300000
Cd78	0.000000	0.000000	−0.060000	0.000000*	0.300000
Cd79	1.060000	0.000000	0.000000	0.000000*	0.300000
Cd80	1.000000	0.060000	0.000000	0.000000*	0.300000
Cd81	1.037082	0.037082	−0.060000	0.000000*	0.300000
Cd82	1.060000	−0.037082	−0.037082	0.000000*	0.300000
Cd83	1.037082	−0.060000	0.037082	0.000000*	0.300000
Cd84	1.000000	0.000000	0.060000	0.000000*	0.300000
Cd85	0.940000	0.000000	0.000000	0.000000*	0.300000
Cd86	1.000000	−0.060000	0.000000	0.000000*	0.300000
Cd87	0.962918	−0.037082	0.060000	0.000000*	0.300000
Cd88	0.940000	0.037082	0.037082	0.000000*	0.300000
Cd89	0.962918	0.060000	−0.037082	0.000000*	0.300000
Cd90	1.000000	0.000000	−0.060000	0.000000*	0.300000
Cd91	1.060000	0.000000	1.000000	0.000000*	0.300000
Cd92	1.000000	0.060000	1.000000	0.000000*	0.300000
Cd93	1.037082	0.037082	0.940000	0.000000*	0.300000
Cd94	1.060000	−0.037082	0.962918	0.000000*	0.300000
Cd95	1.037082	−0.060000	1.037082	0.000000*	0.300000
Cd96	1.000000	0.000000	1.060000	0.000000*	0.300000
Cd97	0.940000	0.000000	1.000000	0.000000*	0.300000
Cd98	1.000000	−0.060000	1.000000	0.000000*	0.300000
Cd99	0.962918	−0.037082	1.060000	0.000000*	0.300000
Cd100	0.940000	0.037082	1.037082	0.000000*	0.300000
Cd101	0.962918	0.060000	0.962918	0.000000*	0.300000
Cd102	1.000000	0.000000	0.940000	0.000000*	0.300000

(CdYb_Bergman_Obtuse_asymm) top

Crystal data top

P1	α = 116.56°
a = 24.098991 Å	β = 116.56°
b = 24.098991 Å	γ = 116.56°
c = 24.098991 Å

Data collection top

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq	Occ. (<1)
Cd1	0.870946	0.000000	0.789824	0.823247*
Yb1	1.000000	0.000000	0.768605	0.976392*
Cd2	0.736141	0.000000	0.762149	1.168360*
Yb2	0.616037	0.000000	0.607466	2.207714*
Cd3	0.883135	0.000000	0.611561	5.388312*
Cd4	0.765070	0.000000	0.615128	2.943914*
Cd5	1.000000	0.000000	0.618569	2.879475*
Cd6	0.762999	0.140430	0.634784	3.105255*
Cd7	1.000000	0.000000	0.500017	3.281992*
Cd8	0.620626	0.135412	0.599009	1.552200*
Cd9	0.734425	0.003550	0.454985	5.040084*
Cd10	0.805311	0.276830	0.599741	5.544328*
Cd11	0.626055	0.271207	0.626057	1.249389*
Yb3	0.395615	0.000000	0.378034	5.840810*
Yb4	0.631470	0.000000	0.382854	1.974246*
Cd12	0.882961	0.000000	0.388157	2.698844*
Cd13	1.000000	0.000000	0.381361	2.888950*
Cd14	0.623114	0.389326	0.623099	4.657634*
Cd15	0.775178	0.034109	0.413581	5.836272*
Cd16	0.568330	0.107926	0.424542	3.962097*
Cd17	0.492755	0.188300	0.420292	2.273452*
Cd18	0.702956	0.088646	0.320855	2.333337*
Yb5	0.608338	0.379096	0.495910	0.089463*
Cd19	0.254164	0.000000	0.254161	1.135295*
Yb6	0.770125	0.000000	0.239602	5.804203*
Cd20	0.399810	0.000000	0.250960	1.415174*
Yb7	0.369036	0.228964	0.373618	0.453570*
Yb8	0.622665	0.210128	0.372913	5.984342*
Cd21	0.510288	0.003162	0.215977	2.013968*
Yb9	1.000000	0.000000	0.224679	5.604510*
Cd22	0.838418	0.003035	0.155491	0.235714*
Yb10	0.618904	0.000000	0.156332	0.642769*
Cd23	0.612749	0.153843	0.228498	2.539884*
Cd24	0.424967	0.181286	0.266958	0.093984*
Cd25	0.509050	0.401654	0.401654	1.043505*
Cd26	0.643215	0.340977	0.379527	5.307759*
Cd27	0.186763	0.000000	0.115034	0.443598*
Cd28	0.378887	0.000000	0.121958	1.126161*
Cd29	0.328382	0.328380	0.328385	3.450376*
Cd30	0.810727	0.116058	0.189052	3.173633*
Cd31	0.311744	0.190382	0.190382	0.511750*
Cd32	0.508426	0.196395	0.196446	0.254199*	0.697217
Yb11	0.508426	0.196395	0.196446	0.254199*	0.302783
Cd33	0.738241	0.197670	0.197890	1.267561*
Yb12	0.231478	0.000000	0.000000	0.326498*
Cd34	0.382389	0.000000	0.000000	1.088519*
Cd35	0.501147	0.000000	0.000000	1.445992*
Cd36	0.616808	0.000000	0.000000	5.089772*
Yb13	0.767706	0.000000	0.000000	1.295092*
Cd37	0.515431	0.002244	0.402776	5.555591*
Cd38	0.799801	0.247104	0.497349	5.114839*
Cd39	0.761855	0.236024	0.371419	3.556615*
Cd40	0.844683	0.137013	0.395277	5.342634*
Cd41	0.944858	0.041095	0.913982	4.304064*
Cd42	0.890493	0.212270	0.617315	2.690405*
Cd43	0.848540	0.152904	0.826855	5.201151*
Cd44	0.784002	0.219419	0.811358	5.033683*
Cd45	0.896621	0.023836	0.280935	5.873314*
Cd46	0.060000	0.000000	0.000000	0.000000*	0.300000
Cd47	−0.060000	−0.097082	−0.097082	0.000000*	0.300000
Cd48	0.000000	−0.060000	0.000000	0.000000*	0.300000
Cd49	0.097082	0.060000	0.097082	0.000000*	0.300000
Cd50	0.097082	0.097082	0.060000	0.000000*	0.300000
Cd51	0.000000	0.000000	−0.060000	0.000000*	0.300000
Cd52	−0.060000	0.000000	0.000000	0.000000*	0.300000
Cd53	0.060000	0.097082	0.097082	0.000000*	0.300000
Cd54	−0.000000	0.060000	0.000000	0.000000*	0.300000
Cd55	−0.097082	−0.060000	−0.097082	0.000000*	0.300000
Cd56	−0.097082	−0.097082	−0.060000	0.000000*	0.300000
Cd57	−0.000000	−0.000000	0.060000	0.000000*	0.300000
Cd58	1.060000	0.000000	0.000000	0.000000*	0.300000
Cd59	0.940000	−0.097082	−0.097082	0.000000*	0.300000
Cd60	1.000000	−0.060000	0.000000	0.000000*	0.300000
Cd61	1.097082	0.060000	0.097082	0.000000*	0.300000
Cd62	1.097082	0.097082	0.060000	0.000000*	0.300000
Cd63	1.000000	0.000000	−0.060000	0.000000*	0.300000
Cd64	0.940000	0.000000	0.000000	0.000000*	0.300000
Cd65	1.060000	0.097082	0.097082	0.000000*	0.300000
Cd66	1.000000	0.060000	0.000000	0.000000*	0.300000
Cd67	0.902918	−0.060000	−0.097082	0.000000*	0.300000
Cd68	0.902918	−0.097082	−0.060000	0.000000*	0.300000
Cd69	1.000000	0.000000	0.060000	0.000000*	0.300000
Cd70	1.060000	0.000000	1.000000	0.000000*	0.300000
Cd71	0.940000	−0.097082	0.902918	0.000000*	0.300000
Cd72	1.000000	−0.060000	1.000000	0.000000*	0.300000
Cd73	1.097082	0.060000	1.097082	0.000000*	0.300000
Cd74	1.097082	0.097082	1.060000	0.000000*	0.300000
Cd75	1.000000	0.000000	0.940000	0.000000*	0.300000
Cd76	0.940000	0.000000	1.000000	0.000000*	0.300000
Cd77	1.060000	0.097082	1.097082	0.000000*	0.300000
Cd78	1.000000	0.060000	1.000000	0.000000*	0.300000
Cd79	0.902918	−0.060000	0.902918	0.000000*	0.300000
Cd80	0.902918	−0.097082	0.940000	0.000000*	0.300000
Cd81	1.000000	0.000000	1.060000	0.000000*	0.300000

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page