cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689037
title: Materials Data on In2Mo15Se19 by Materials Project

description: In2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In2+ is bonded to four Se2- atoms to form distorted InSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids. There are three shorter (3.20 Å) and one longer (3.48 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one In2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one In2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.
DOI: 10.17188/1689038
title: Materials Data on Y2AgHg by Materials Project

description: Y2AgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AgHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ag and one Hg atom. The Y–Ag bond length is 2.98 Å. The Y–Hg bond length is 2.93 Å. Ag is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1689039
title: Materials Data on Sc44Ir7 by Materials Project

description: Sc44Ir7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to six Sc and three equivalent Ir atoms. There are three shorter (3.13 Å) and three longer (3.24 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.95 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to four Sc and two Ir atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Sc–Sc bond lengths. There are one shorter (2.69 Å) and one longer (3.13 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ir atoms. All Sc–Sc bond lengths are 3.05 Å. All Sc–Ir bond lengths are 2.71 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to six Sc and three equivalent Ir atoms. There are three shorter (2.93 Å) and three longer (3.35 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.97 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are a spread of Sc–Sc bond distances ranging from 3.26–3.66 Å. Both Sc–Ir bond lengths are 3.42 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent IrSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.22 Å) and three longer (3.51 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Sc and two Ir atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sc–Sc bond lengths. There are one shorter (2.82 Å) and one longer (3.12 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are four shorter (3.41 Å) and two longer (3.45 Å) Sc–Sc bond lengths. Both Sc–Ir bond lengths are 3.29 Å. In the ninth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ir atom. The Sc–Ir bond length is 2.80 Å. In the tenth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.91 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to ten Sc and two Ir atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Sc–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Sc atoms to form a mixture of corner and face-sharing IrSc12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Sc atoms to form IrSc12 cuboctahedra that share corners with six IrSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the third Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms.
DOI: 10.17188/1689040
title: Materials Data on Mg2Sc3MnS8 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: 10.17188/1689041
title: Materials Data on Ti3O5 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: 10.17188/1689042
title: Materials Data on GdErIn2 by Materials Project

description: ErGdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.29 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.
DOI: 10.17188/1689043
title: Materials Data on KTi3NbO9 by Materials Project

description: KTi3NbO9 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.24 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.36 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with two equivalent OTi3Nb trigonal pyramids. In the second O2- site, O2- is bonded to three Ti4+ and one Nb5+ atom to form distorted OTi3Nb trigonal pyramids that share corners with two equivalent OTi3Nb trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.
DOI: 10.17188/1689045
title: Materials Data on CaP2HO8 by Materials Project

description: CaP2HO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaP2HO8 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.75 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one Ca atom. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.
DOI: 10.17188/1689046
title: Materials Data on Mg2V3NiS8 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: 10.17188/1689049
title: Materials Data on Pr4MgRh by Materials Project

description: MgPr4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.45–3.68 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Pr–Rh bond lengths are 2.93 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.94 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 3.65 Å. Rh is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1689054
title: Materials Data on Ba6Na2Mn2Ru2O17 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: 10.17188/1689056
title: Materials Data on V4P7O24 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: 10.17188/1689060
title: Materials Data on Li6(NiO2)5 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: 10.17188/1689061
title: Materials Data on RbYbBeF6 by Materials Project

description: RbBeYbF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with two equivalent RbF12 cuboctahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent RbF12 cuboctahedra, edges with three equivalent BeF4 tetrahedra, and faces with two equivalent RbF12 cuboctahedra. There are a spread of Rb–F bond distances ranging from 2.98–3.37 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent RbF12 cuboctahedra and edges with three equivalent RbF12 cuboctahedra. There are a spread of Be–F bond distances ranging from 1.55–1.61 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Yb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 1.97 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Be2+, and one Yb3+ atom.
DOI: 10.17188/1689062
title: Materials Data on Li3Np by Materials Project

description: Li3Np crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Np atoms. There are two shorter (2.88 Å) and four longer (2.99 Å) Li–Li bond lengths. There are two shorter (3.24 Å) and two longer (3.25 Å) Li–Np bond lengths. Np is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing NpLi12 cuboctahedra.
DOI: 10.17188/1689063
title: Materials Data on Li2Cr5(PO4)4 by Materials Project

description: Li2Cr5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.15 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1689064
title: Materials Data on Rh2(Se3Br2)3 by Materials Project

description: Rh2Se9Br2(Br)4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two hydrobromic acid molecules and eight Rh2Se9Br2 clusters. In each Rh2Se9Br2 cluster, Rh3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All Rh–Se bond lengths are 2.42 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.54 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Se2- and one Br2+ atom. The Se–Se bond length is 2.42 Å. The Se–Br bond length is 3.12 Å. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Se–Se bond lengths are 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rh3+ and two Se2- atoms. The Se–Se bond length is 2.49 Å. Br2+ is bonded in a 1-coordinate geometry to one Se2- atom.
DOI: 10.17188/1689065
title: Materials Data on CoAgF3 by Materials Project

description: AgCoF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one cobalt molecule and one AgF3 framework. In the AgF3 framework, Ag1+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.19 Å. F1- is bonded in a linear geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1689066
title: Materials Data on VO2F 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: 10.17188/1689068
title: Materials Data on V(PO3)4 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: 10.17188/1689070
title: Materials Data on CeZn4Ni by Materials Project

description: CeNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All Ce–Ni bond lengths are 3.00 Å. There are three shorter (3.00 Å) and twelve longer (3.37 Å) Ce–Zn bond lengths. Ni is bonded to three equivalent Ce and nine Zn atoms to form distorted NiCe3Zn9 cuboctahedra that share corners with twenty-one ZnCe3Zn6Ni3 cuboctahedra, edges with six equivalent NiCe3Zn9 cuboctahedra, faces with two equivalent NiCe3Zn9 cuboctahedra, and faces with twenty-one ZnCe3Zn6Ni3 cuboctahedra. There are six shorter (2.60 Å) and three longer (3.00 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Ce, three equivalent Ni, and six equivalent Zn atoms to form ZnCe3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiCe3Zn9 cuboctahedra, corners with twelve equivalent ZnCe4Zn6Ni2 cuboctahedra, edges with six equivalent ZnCe3Zn6Ni3 cuboctahedra, faces with three equivalent NiCe3Zn9 cuboctahedra, and faces with twenty ZnCe3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded to four equivalent Ce, two equivalent Ni, and six Zn atoms to form distorted ZnCe4Zn6Ni2 cuboctahedra that share corners with four equivalent NiCe3Zn9 cuboctahedra, corners with twenty ZnCe3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnCe4Zn6Ni2 cuboctahedra, faces with six equivalent NiCe3Zn9 cuboctahedra, and faces with sixteen ZnCe3Zn6Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.66 Å) Zn–Zn bond lengths.
DOI: 10.17188/1689071
title: Materials Data on SNO3F by Materials Project

description: N2(SO3F)2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four SO3F clusters. In each SO3F cluster, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1689072
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with six equivalent GaGa12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with twelve MgMg9Ga3 cuboctahedra, a faceface with one GaGa12 cuboctahedra, and faces with thirteen MgMg9Ga3 cuboctahedra. There are six shorter (3.07 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with eighteen MgMg9Ga3 cuboctahedra, and faces with eighteen MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent GaGa12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaGa12 cuboctahedra, faces with two equivalent MgMg9Ga3 cuboctahedra, and faces with six equivalent GaGa12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.12 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Ga atoms.