cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708352
title: Materials Data on VZnPbO5 by Materials Project

description: VZnPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, corners with four equivalent PbO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.84–2.20 Å. Pb4+ is bonded to four equivalent O2- atoms to form distorted PbO4 trigonal pyramids that share corners with four equivalent VO5 trigonal bipyramids and edges with two equivalent PbO4 trigonal pyramids. There are two shorter (2.38 Å) and two longer (2.46 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1708353
title: Materials Data on V(HgO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708354
title: Materials Data on Li3Mn4O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708356
title: Materials Data on Sr2NbInO6 by Materials Project

description: Sr2InNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.93 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one In3+ atom.
DOI: 10.17188/1708357
title: Materials Data on Co2P3H11N2O9 by Materials Project

description: Co2P3(HO3)3(NH4)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight ammonium molecules and two Co2P3(HO3)3 sheets oriented in the (0, 0, 1) direction. In each Co2P3(HO3)3 sheet, there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the second Co1+ site, Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.64+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are three inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom.
DOI: 10.17188/1708358
title: Materials Data on HfSO by Materials Project

description: HfSO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.74 Å) and four longer (2.77 Å) Hf–S bond lengths. All Hf–O bond lengths are 2.18 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms. O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
DOI: 10.17188/1708359
title: Materials Data on Nd4S7 by Materials Project

description: Nd4S7 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nd+2.50+ is bonded in a 8-coordinate geometry to eight S+1.43- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.96 Å. There are three inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a 8-coordinate geometry to four equivalent Nd+2.50+ atoms. In the second S+1.43- site, S+1.43- is bonded to five equivalent Nd+2.50+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the third S+1.43- site, S+1.43- is bonded in a 6-coordinate geometry to four equivalent Nd+2.50+ atoms.
DOI: 10.17188/1708360
title: Materials Data on Na5CoO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708361
title: Materials Data on LiMn2P3O11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708362
title: Materials Data on Ce4Se3N2 by Materials Project

description: Ce4N2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent Se2- atoms. Both Ce–N bond lengths are 2.31 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Se2- atoms. Both Ce–N bond lengths are 2.30 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.18 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Ce–N bond lengths. There are a spread of Ce–Se bond distances ranging from 3.13–3.36 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra, an edgeedge with one SeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent SeCe6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.
DOI: 10.17188/1708363
title: Materials Data on NClO4 by Materials Project

description: NClO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four NClO4 ribbons oriented in the (1, 0, 0) direction. N is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one N and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1708364
title: Materials Data on Li4V3Sn3(TeO8)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708365
title: Materials Data on Cs2GeSe3 by Materials Project

description: Cs2GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form CsSe7 pentagonal bipyramids that share corners with four CsSe7 pentagonal bipyramids, corners with three equivalent GeSe4 tetrahedra, edges with eight CsSe7 pentagonal bipyramids, edges with three equivalent GeSe4 tetrahedra, and faces with two equivalent CsSe7 pentagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.63–3.88 Å. In the second Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with four CsSe7 pentagonal bipyramids, corners with five equivalent GeSe4 tetrahedra, edges with eight CsSe7 pentagonal bipyramids, edges with two equivalent GeSe4 tetrahedra, and faces with two equivalent CsSe7 pentagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.68–4.22 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with eight CsSe7 pentagonal bipyramids, edges with five CsSe7 pentagonal bipyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1708366
title: Materials Data on Fe3W by Materials Project

description: WFe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve Fe atoms to form WFe12 cuboctahedra that share corners with six equivalent WFe12 cuboctahedra, corners with twelve FeFe8W4 cuboctahedra, edges with eighteen FeFe8W4 cuboctahedra, faces with eight equivalent WFe12 cuboctahedra, and faces with twelve FeFe8W4 cuboctahedra. All W–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with four equivalent WFe12 cuboctahedra, corners with fourteen FeFe8W4 cuboctahedra, edges with six equivalent WFe12 cuboctahedra, edges with twelve FeFe8W4 cuboctahedra, faces with four equivalent WFe12 cuboctahedra, and faces with sixteen FeFe8W4 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths.
DOI: 10.17188/1708367
title: Materials Data on Sr20Fe9Co(MoO6)10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708368
title: Materials Data on Lu3(CuSn)4 by Materials Project

description: Lu3(CuSn)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Lu–Cu bond distances ranging from 3.02–3.33 Å. There are a spread of Lu–Sn bond distances ranging from 3.15–3.46 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to four equivalent Cu and six Sn atoms. All Lu–Cu bond lengths are 3.40 Å. There are four shorter (3.01 Å) and two longer (3.15 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Lu, three Cu, and four Sn atoms. There are one shorter (2.65 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.63–2.70 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Lu, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Lu and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Lu, two Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å.
DOI: 10.17188/1708369
title: Materials Data on LiVNiO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708370
title: Materials Data on CrP2H14(NO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708371
title: Materials Data on Tm3TlS6 by Materials Project

description: TmTm2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two thulium molecules; and one Tm2TlS4 sheet oriented in the (0, 0, 1) direction. In the Tm2TlS4 sheet, Tm3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Tm–S bond lengths are 2.41 Å. Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 2.83 Å. S2- is bonded in a linear geometry to one Tm3+ and one Tl3+ atom.
DOI: 10.17188/1708372
title: Materials Data on RbZrF5 by Materials Project

description: RbZrF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.16 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.19 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.23 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.24 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr4+ atoms.
DOI: 10.17188/1708373
title: Materials Data on Li3Fe(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708374
title: Materials Data on Zn89(Cr2Au5)2 by Materials Project

description: Zn89(Cr2Au5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded to twelve Zn atoms to form CrZn12 cuboctahedra that share corners with three equivalent CrZn12 cuboctahedra, edges with three equivalent ZnZn10Cr2 cuboctahedra, and faces with three equivalent ZnZn10Cr2 cuboctahedra. There are a spread of Cr–Zn bond distances ranging from 2.51–2.65 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.61–2.92 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.53–3.13 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Au and nine Zn atoms. There are three shorter (2.69 Å) and six longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Au and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.95 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three equivalent Au and four Zn atoms. There are three shorter (2.72 Å) and one longer (3.05 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a distorted tetrahedral geometry to four equivalent Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn atoms. There are three shorter (2.67 Å) and six longer (2.86 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a distorted bent 150 degrees geometry to two Au and five Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the seventh Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Cr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.88 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Au and ten Zn atoms. Both Zn–Zn bond lengths are 2.91 Å. In the tenth Zn site, Zn is bonded to two equivalent Cr and ten Zn atoms to form ZnZn10Cr2 cuboctahedra that share edges with two equivalent CrZn12 cuboctahedra, faces with two equivalent CrZn12 cuboctahedra, and faces with five equivalent ZnZn10Cr2 cuboctahedra. There are two shorter (2.73 Å) and eight longer (2.75 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and five Zn atoms. In the twelfth Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and four Zn atoms.