cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728754
title: Materials Data on Ba8In6O17 by Materials Project

description: Ba8In6O17 crystallizes in the monoclinic C2/m 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 seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.23 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to three equivalent Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two In3+ atoms.
DOI: 10.17188/1728755
title: Materials Data on V2GaFe by Materials Project

description: V2FeGa crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one V2FeGa sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.65 Å) and two longer (2.98 Å) V–Ga bond lengths. In the second V site, V is bonded in a 2-coordinate geometry to four equivalent Fe atoms. There are two shorter (2.48 Å) and two longer (2.83 Å) V–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to four equivalent V, four equivalent Fe, and four equivalent Ga atoms. All Fe–Fe bond lengths are 2.60 Å. There are two shorter (2.51 Å) and two longer (2.85 Å) Fe–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to four equivalent V, four equivalent Fe, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å.
DOI: 10.17188/1728756
title: Materials Data on KCaCl3 by Materials Project

description: KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.
DOI: 10.17188/1728757
title: Materials Data on Bi14WO24 by Materials Project

description: Bi14WO24 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. W6+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 1.90 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.74 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.74 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.69 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.69 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1728758
title: Materials Data on UMn2SiC by Materials Project

description: UMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) U–Si bond lengths. All U–C bond lengths are 2.57 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.34 Å) and one longer (2.36 Å) Mn–Si bond lengths. The Mn–C bond length is 1.82 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent U4+ and six equivalent Mn2+ atoms. C4- is bonded to four equivalent U4+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing CU4Mn2 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1728759
title: Materials Data on PCSN3O2 by Materials Project

description: CPN3SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CPN3SO2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.21–1.46 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.19 Å. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.11 Å. There is one shorter (1.46 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one S2- atom. The N–N bond length is 1.26 Å. The N–S bond length is 3.28 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.65 Å. In the third N1- site, N1- is bonded in a distorted bent 150 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the fifth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the sixth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one P5+ and two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one P5+ and one N1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1728760
title: Materials Data on Cu(Mo3Se4)2 by Materials Project

description: Cu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.64 Å. Cu1+ is bonded in a distorted linear geometry to eight Se2- atoms. There are two shorter (2.34 Å) and six longer (3.29 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.50+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Cu1+ atom.
DOI: 10.17188/1728761
title: Materials Data on Ca3(BN2)2 by Materials Project

description: Ca3B2N4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ca–N bond distances ranging from 2.38–2.75 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.35 Å) and three longer (2.40 Å) Ca–N bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.60 Å) and four longer (2.63 Å) Ca–N bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom.
DOI: 10.17188/1728763
title: Materials Data on CoSb(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: 10.17188/1728764
title: Materials Data on TbCuO3 by Materials Project

description: TbCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb4+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Tb–O bond lengths are 2.67 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Tb4+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1728765
title: Materials Data on Li3V3P8O29 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: 10.17188/1728766
title: Materials Data on AuC2S2BrN4 by Materials Project

description: AuC2N4S2Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AuC2N4S2Br ribbons oriented in the (0, 0, 1) direction. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Br5+ atom. The N–Br bond length is 2.08 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.32 Å. S2- is bonded in a 3-coordinate geometry to one Au3+, one N3-, and one S2- atom. The S–S bond length is 2.00 Å. Br5+ is bonded in a linear geometry to two equivalent N3- atoms.
DOI: 10.17188/1728767
title: Materials Data on TaIn3Se4 by Materials Project

description: TaIn3Se4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two TaIn3Se4 frameworks. Ta5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Ta–Se bond lengths are 2.42 Å. In1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.25 Å. Se2- is bonded to one Ta5+ and three equivalent In1+ atoms to form a mixture of distorted edge and corner-sharing SeTaIn3 trigonal pyramids.
DOI: 10.17188/1728768
title: Materials Data on Hg3AsO5 by Materials Project

description: Hg3AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.72 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and four O2- atoms. The Hg–Hg bond length is 2.62 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.67+ and one As5+ atom. In the second O2- site, O2- is bonded to four Hg+1.67+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg+1.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg+1.67+ and one As5+ atom.
DOI: 10.17188/1728769
title: Materials Data on Eu2Hf2O7 by Materials Project

description: Eu2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.59 Å) Eu–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu3+ atoms to form corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1728770
title: Materials Data on Li2FeBAsO7 by Materials Project

description: Li2FeBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded in a distorted tetrahedral geometry to two equivalent Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.
DOI: 10.17188/1728771
title: Materials Data on In2Ag2GeS6 by Materials Project

description: Ag2In2GeS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.56 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent AgS6 octahedra and corners with three equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ag–S bond distances ranging from 2.58–3.11 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.60–2.78 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.64–3.21 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one In3+, one Ge4+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two In3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1728772
title: Materials Data on Cr4FeCuSe8 by Materials Project

description: Cr4FeCuSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.57 Å) Cr–Se bond lengths. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Fe trigonal pyramids.
DOI: 10.17188/1728773
title: Materials Data on Th3Mg by Materials Project

description: MgTh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Th atoms to form MgTh12 cuboctahedra that share corners with four equivalent MgTh12 cuboctahedra, corners with eight equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. There are four shorter (3.48 Å) and eight longer (3.53 Å) Mg–Th bond lengths. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Mg and eight equivalent Th atoms to form ThTh8Mg4 cuboctahedra that share corners with four equivalent ThTh8Mg4 cuboctahedra, corners with eight equivalent MgTh12 cuboctahedra, edges with twenty-four ThTh8Mg4 cuboctahedra, faces with six equivalent MgTh12 cuboctahedra, and faces with twelve ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.53 Å. In the second Th site, Th is bonded to four equivalent Mg and eight Th atoms to form ThTh8Mg4 cuboctahedra that share corners with twelve equivalent ThTh8Mg4 cuboctahedra, edges with eight equivalent MgTh12 cuboctahedra, edges with sixteen ThTh8Mg4 cuboctahedra, faces with four equivalent MgTh12 cuboctahedra, and faces with fourteen ThTh8Mg4 cuboctahedra. All Th–Th bond lengths are 3.48 Å.