cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731368
title: Materials Data on Ba2DyInSe5 by Materials Project

description: Ba2DyInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.66 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share edges with two equivalent DySe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent DySe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Dy3+ atom to form SeBa4Dy square pyramids that share corners with two equivalent SeBa3Dy2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Dy2 trigonal bipyramids, edges with three equivalent SeBa3Dy2In octahedra, edges with four SeBa4Dy square pyramids, and edges with three equivalent SeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted SeBa3Dy2 trigonal bipyramids that share corners with two equivalent SeBa3Dy2In octahedra, corners with six SeBa4Dy square pyramids, edges with three equivalent SeBa3Dy2In octahedra, edges with four SeBa4Dy square pyramids, and edges with two equivalent SeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Dy3+, and one In3+ atom to form distorted SeBa3Dy2In octahedra that share corners with six SeBa4Dy square pyramids, corners with two equivalent SeBa3Dy2 trigonal bipyramids, edges with two equivalent SeBa3Dy2In octahedra, edges with three equivalent SeBa4Dy square pyramids, edges with three equivalent SeBa3Dy2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Dy2In octahedra, corners with four equivalent SeBa4Dy square pyramids, corners with four equivalent SeBa3Dy2 trigonal bipyramids, edges with four SeBa4Dy square pyramids, an edgeedge with one SeBa3Dy2 trigonal bipyramid, and a faceface with one SeBa3Dy2In octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Dy3+, and two equivalent In3+ atoms.
DOI: 10.17188/1731369
title: Materials Data on Li2Fe2SnO6 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: 10.17188/1731370
title: Materials Data on CoH8(ClO2)2 by Materials Project

description: CoH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cobalt chloride tetrahydrate molecules. Co2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. Both Co–Cl bond lengths are 2.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1731371
title: Materials Data on ZrCrCuS4 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: 10.17188/1731372
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi9Mg3 cuboctahedra, edges with ten LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.07 Å. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to six equivalent Li and six equivalent Mg atoms to form LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent MgLi9Mg3 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Mg bond lengths are 3.07 Å. Mg is bonded to nine Li and three equivalent Mg atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent LiLi6Mg6 cuboctahedra, corners with nine equivalent MgLi9Mg3 cuboctahedra, edges with six equivalent MgLi9Mg3 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with five equivalent MgLi9Mg3 cuboctahedra, and faces with fifteen LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.
DOI: 10.17188/1731373
title: Materials Data on Sr2Zn3Te2(PO7)2 by Materials Project

description: Sr2Zn3Te2P2O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.81 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Zn2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1731374
title: Materials Data on Sc6Al16Ru7 by Materials Project

description: Sc6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.92 Å) and four longer (2.97 Å) Sc–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing RuSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.71 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Ru atoms.
DOI: 10.17188/1731376
title: Materials Data on CeAl(CuNi)2 by Materials Project

description: CeAl(NiCu)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Ni, eight equivalent Cu, and four equivalent Al atoms. There are two shorter (2.85 Å) and four longer (2.90 Å) Ce–Ni bond lengths. All Ce–Cu bond lengths are 3.21 Å. All Ce–Al bond lengths are 3.27 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Al atoms. All Ni–Cu bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.48 Å. Cu is bonded to four equivalent Ce, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing CuCe4Al2Cu2Ni4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. Both Cu–Al bond lengths are 2.47 Å. Al is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms.
DOI: 10.17188/1731377
title: Materials Data on YSi2Rh3 by Materials Project

description: YRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Y, twelve Rh, and six equivalent Si atoms. Both Y–Y bond lengths are 3.62 Å. There are a spread of Y–Rh bond distances ranging from 3.09–3.55 Å. There are a spread of Y–Si bond distances ranging from 3.16–3.30 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Si atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Rh–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Y and six Rh atoms.
DOI: 10.17188/1731379
title: Materials Data on SrCeN2 by Materials Project

description: SrCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Sr–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Ce4+ atoms to form NSr4Ce2 octahedra that share corners with six equivalent NSr4Ce2 octahedra and edges with twelve NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1731380
title: Materials Data on Li2TiCrO4 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: 10.17188/1731381
title: Materials Data on H6C(N3O)2 by Materials Project

description: CH6(N3O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CH6(N3O)2 clusters. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.28 Å. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.73 Å. In the fourth N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. The N–O bond length is 1.42 Å. In the fifth N1- site, N1- is bonded in a water-like geometry to two N1- atoms. The N–N bond length is 1.34 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to two N1- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N1- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.
DOI: 10.17188/1731382
title: Materials Data on K2GaAuCl6 by Materials Project

description: K2AuGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.69 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.42 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one Ga3+ atom.
DOI: 10.17188/1731383
title: Materials Data on TlAgPd2 by Materials Project

description: Pd2AgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgTl ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one Tl atom. The Pd–Ag bond length is 2.66 Å. The Pd–Tl bond length is 2.58 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1731384
title: Materials Data on Ti2OsRh by Materials Project

description: Ti2OsRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2OsRh ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Os and one Rh atom. The Ti–Os bond length is 2.21 Å. The Ti–Rh bond length is 2.25 Å. Os is bonded in a linear geometry to two equivalent Ti atoms. Rh is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1731385
title: Materials Data on Li3Ni2SnO6 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: 10.17188/1731386
title: Materials Data on Nb2CoTc by Materials Project

description: Nb2TcCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2TcCo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Tc and one Co atom. The Nb–Tc bond length is 2.20 Å. The Nb–Co bond length is 2.15 Å. Tc is bonded in a linear geometry to two equivalent Nb atoms. Co is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1731387
title: Materials Data on CI by Materials Project

description: CI1 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of eight diiodoacetylene molecules. there are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one C and one I atom. The C–C bond length is 1.23 Å. The C–I bond length is 1.99 Å. In the second C site, C is bonded in a linear geometry to one C and one I atom. The C–I bond length is 1.99 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1731388
title: Materials Data on Rb2HgTe by Materials Project

description: Rb2HgTe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2HgTe ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one Hg and one Te atom. The Rb–Hg bond length is 3.93 Å. The Rb–Te bond length is 3.17 Å. Hg is bonded in a linear geometry to two equivalent Rb atoms. Te is bonded in a linear geometry to two equivalent Rb atoms.
DOI: 10.17188/1731389
title: Materials Data on ZnBiAsO5 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: 10.17188/1731390
title: Materials Data on LiFeMoClO4 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: 10.17188/1731391
title: Materials Data on Cs3CdBr5 by Materials Project

description: Cs3CdBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (4.07 Å) and eight longer (4.09 Å) Cs–Br bond lengths. Cd2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Cd–Br bond lengths are 2.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1731392
title: Materials Data on Ge3Mo by Materials Project

description: MoGe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to twelve Ge atoms to form MoGe12 cuboctahedra that share corners with four equivalent MoGe12 cuboctahedra, corners with eight equivalent GeGe8Mo4 cuboctahedra, edges with eight equivalent MoGe12 cuboctahedra, edges with sixteen equivalent GeGe8Mo4 cuboctahedra, faces with four equivalent MoGe12 cuboctahedra, and faces with fourteen GeGe8Mo4 cuboctahedra. There are four shorter (2.82 Å) and eight longer (2.91 Å) Mo–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Mo and eight Ge atoms to form GeGe8Mo4 cuboctahedra that share corners with twelve equivalent GeGe8Mo4 cuboctahedra, edges with eight equivalent MoGe12 cuboctahedra, edges with sixteen GeGe8Mo4 cuboctahedra, faces with four equivalent MoGe12 cuboctahedra, and faces with fourteen GeGe8Mo4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.91 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Mo and eight equivalent Ge atoms to form GeGe8Mo4 cuboctahedra that share corners with four equivalent GeGe8Mo4 cuboctahedra, corners with eight equivalent MoGe12 cuboctahedra, edges with twenty-four GeGe8Mo4 cuboctahedra, faces with six equivalent MoGe12 cuboctahedra, and faces with twelve GeGe8Mo4 cuboctahedra.