cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676198
title: Materials Data on YH3 by Materials Project

description: YH3 is Sodium arsenide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Y–H bond distances ranging from 2.12–2.37 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form a mixture of edge, corner, and face-sharing HY4 tetrahedra.
DOI: 10.17188/1676199
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1676200
title: Materials Data on GdFe5 by Materials Project

description: GdFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.21 Å) Gd–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four equivalent Gd and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.
DOI: 10.17188/1676201
title: Materials Data on SbH5(OF3)2 by Materials Project

description: H2(H2O)2(H5O2)2(SbH2OF4)2(SbF4)2(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, one water molecule, one H5O2 cluster, one SbF4 cluster, and one SbH2OF4 cluster. In the H5O2 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.66 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.88 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the SbF4 cluster, Sb5+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.09–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the SbH2OF4 cluster, Sb5+ is bonded in a distorted octahedral geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.09–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.28 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.96 Å. O2- is bonded in a 1-coordinate geometry to two H1+ and one F1- atom. The O–F bond length is 2.08 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and one O2- atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb5+ atom.
DOI: 10.17188/1676202
title: Materials Data on MgFe10O9F11 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: 10.17188/1676203
title: Materials Data on Na3MnP3(H12O11)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: 10.17188/1676204
title: Materials Data on CsLa(SO6)2 by Materials Project

description: CsLa(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one S atom. In the second O site, O is bonded in a linear geometry to one La and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one La, and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one La atom. In the tenth O site, O is bonded in a distorted water-like geometry to one La and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one La, and one S atom.
DOI: 10.17188/1676205
title: Materials Data on KMg3AlSi3(O5F)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: 10.17188/1676206
title: Materials Data on MgFe8(O7F)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: 10.17188/1676207
title: Materials Data on NbNiGe by Materials Project

description: NbNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Nb–Ni bond distances ranging from 2.88–2.97 Å. There are one shorter (2.70 Å) and four longer (2.71 Å) Nb–Ge bond lengths. Ni is bonded in a 4-coordinate geometry to six equivalent Nb and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.36–2.42 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Ni atoms.
DOI: 10.17188/1676208
title: Materials Data on Na2Zr(SiO4)2 by Materials Project

description: Na2Zr(SiO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.37–3.03 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Na atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom.
DOI: 10.17188/1676209
title: Materials Data on MnOF 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: 10.17188/1676210
title: Materials Data on Mn5Fe5(SiC)2 by Materials Project

description: Mn5Fe5(SiC)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.52–2.71 Å. The Mn–C bond length is 1.99 Å. In the second Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.56–2.66 Å. The Mn–C bond length is 2.01 Å. In the third Mn site, Mn is bonded in a 3-coordinate geometry to two equivalent Fe, two equivalent Si, and one C atom. Both Mn–Fe bond lengths are 2.49 Å. Both Mn–Si bond lengths are 2.49 Å. The Mn–C bond length is 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.43 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Fe–Si bond lengths. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.58 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Fe–C bond lengths. Si is bonded to seven Mn and five Fe atoms to form a mixture of edge, corner, and face-sharing SiMn7Fe5 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to three Mn and five Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to two equivalent Mn and five Fe atoms.
DOI: 10.17188/1676211
title: Materials Data on Rb3YbN6 by Materials Project

description: Rb3YbN6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 2.92–3.44 Å. Yb3+ is bonded in an octahedral geometry to six N1- atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.44 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the third N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fifth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the sixth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom.
DOI: 10.17188/1676212
title: Materials Data on Li3Ti2VO6 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: 10.17188/1676213
title: Materials Data on Ce3(GeRh)4 by Materials Project

description: Ce3Rh4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.44 Å. There are two shorter (3.15 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.18 Å. All Ce–Ge bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1676214
title: Materials Data on BaNaVF6 by Materials Project

description: NaBaVF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.86 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.89 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the second V3+ site, V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Ba2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and one V3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one V3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one V3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one V3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ba2+, and one V3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one V3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one V3+ atom.
DOI: 10.17188/1676215
title: Materials Data on Sc3Sn by Materials Project

description: Sc3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Sn atoms to form distorted ScSc8Sn4 cuboctahedra that share corners with twelve equivalent ScSc8Sn4 cuboctahedra, edges with eight equivalent SnSc12 cuboctahedra, edges with sixteen equivalent ScSc8Sn4 cuboctahedra, faces with four equivalent SnSc12 cuboctahedra, and faces with fourteen equivalent ScSc8Sn4 cuboctahedra. All Sc–Sc bond lengths are 3.20 Å. All Sc–Sn bond lengths are 3.20 Å. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with twelve equivalent SnSc12 cuboctahedra, edges with twenty-four equivalent ScSc8Sn4 cuboctahedra, faces with six equivalent SnSc12 cuboctahedra, and faces with twelve equivalent ScSc8Sn4 cuboctahedra.
DOI: 10.17188/1676216
title: Materials Data on TeMo by Materials Project

description: MoTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo2+ is bonded to six equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mo–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Mo2+ atoms.
DOI: 10.17188/1676217
title: Materials Data on Ho2AlGe3 by Materials Project

description: Ho2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Ho–Al bond lengths are 3.32 Å. There are a spread of Ho–Ge bond distances ranging from 2.97–3.33 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.05 Å. Al is bonded to two equivalent Ho and four Ge atoms to form distorted AlHo2Ge4 tetrahedra that share corners with two equivalent GeHo4Al3 pentagonal bipyramids and edges with four equivalent AlHo2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.55–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ho and three equivalent Al atoms to form distorted GeHo4Al3 pentagonal bipyramids that share corners with two equivalent AlHo2Ge4 tetrahedra and edges with six equivalent GeHo4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Al, and two equivalent Ge atoms.
DOI: 10.17188/1676218
title: Materials Data on Na3RuN2 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: 10.17188/1676219
title: Materials Data on SnBr3NO by Materials Project

description: SnNO(Br)3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two 7440-31-5 molecules; six hydrobromic acid molecules; and two NO ribbons oriented in the (0, 1, 0) direction. In each NO ribbon, N3- is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.68 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent N3- atoms.
DOI: 10.17188/1676220
title: Materials Data on Tl4Mo5O17 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: 10.17188/1676221
title: Materials Data on Mg5Ga by Materials Project

description: Mg5Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgMg9Ga3 cuboctahedra, and faces with nineteen MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Ga3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.