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The binary Cd5.7Yb 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.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520624000763/dk5124sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520624000763/dk5124CdYb_Bergmansup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520624000763/dk5124CdYb_Tsaisup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520624000763/dk5124sup4.pdf |
CCDC references: 2327383; 2327384; 2327385; 2327386
Computing details top
(CdYb_Tsai_Acute_asymm) top
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Biso*/Beq | 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
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Biso*/Beq | 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
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Biso*/Beq | 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
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Biso*/Beq | 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 |
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