cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678443
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1678444
title: Materials Data on CuPSe2 by Materials Project

description: CuPSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.53 Å) Cu–Se bond lengths. P3+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.51 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent P3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one P3+ atom to form corner-sharing SeCu3P tetrahedra.
DOI: 10.17188/1678445
title: Materials Data on CaTmZn2 by Materials Project

description: CaTmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.10 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.10 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1678446
title: Materials Data on K2ScHgBr6 by Materials Project

description: K2ScHgBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All K–Br bond lengths are 4.02 Å. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.02 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1678447
title: Materials Data on Ho2TeO2 by Materials Project

description: Ho2TeO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and four equivalent O2- atoms. All Ho–Te bond lengths are 3.14 Å. There are one shorter (2.27 Å) and three longer (2.31 Å) Ho–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra.
DOI: 10.17188/1678448
title: Materials Data on CsK2RuF6 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: 10.17188/1678450
title: Materials Data on Y3Te3N by Materials Project

description: Y3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) Y–N bond lengths. There are a spread of Y–Te bond distances ranging from 3.20–3.41 Å. In the second Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.04–3.22 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.06–3.29 Å. N3- is bonded to four Y3+ atoms to form edge-sharing NY4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms.
DOI: 10.17188/1678451
title: Materials Data on Li4Cr7(PO4)6 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: 10.17188/1678452
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent Ga atoms. There are two shorter (3.02 Å) and six longer (3.20 Å) Mg–Mg bond lengths. There are two shorter (2.89 Å) and two longer (3.12 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing MgMg6Ga2 cuboctahedra. Both Mg–Ga bond lengths are 2.98 Å. Ga is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1678453
title: Materials Data on MgCu3O4 by Materials Project

description: MgCu3O4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.64 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.74 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 2.06–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.
DOI: 10.17188/1678454
title: Materials Data on Li5V3Cu(PO4)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: 10.17188/1678455
title: Materials Data on CsReO2 by Materials Project

description: CsReO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.78–3.50 Å. Re3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Re–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Re3+ atoms.
DOI: 10.17188/1678457
title: Materials Data on Li4Cr5WO12 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: 10.17188/1678460
title: Materials Data on TlSbSe2 by Materials Project

description: TlSbSe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Sb3+ and four equivalent Se2- atoms to form a mixture of corner and edge-sharing TlSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. Both Tl–Sb bond lengths are 3.02 Å. There are a spread of Tl–Se bond distances ranging from 2.95–3.32 Å. Sb3+ is bonded to two equivalent Tl1+ and three equivalent Se2- atoms to form distorted SbTl2Se3 square pyramids that share corners with two equivalent SeTl4Se2 octahedra, corners with eight equivalent SbTl2Se3 square pyramids, and edges with six equivalent SeTl4Se2 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Sb–Se bond distances ranging from 2.73–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Se2- atoms to form distorted SeTl4Se2 octahedra that share corners with six equivalent SeTl4Se2 octahedra, corners with two equivalent SbTl2Se3 square pyramids, edges with four equivalent SeTl4Se2 octahedra, and edges with six equivalent SbTl2Se3 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. Both Se–Se bond lengths are 3.02 Å. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and two equivalent Se2- atoms.
DOI: 10.17188/1678461
title: Materials Data on CsEr(MoO4)2 by Materials Project

description: CsEr(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.41 Å. Er3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.75 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Er3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1678462
title: Materials Data on Th2Si3Os by Materials Project

description: Th2OsSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.14–3.24 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.16–3.24 Å. Os4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.38 Å) and two longer (2.43 Å) Os–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Os4+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Os4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1678463
title: Materials Data on Ba2Cu3BrClO4 by Materials Project

description: Ba2Cu3O4BrCl crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2-, two equivalent Br1-, and two equivalent Cl1- atoms. All Ba–O bond lengths are 2.84 Å. Both Ba–Br bond lengths are 3.27 Å. Both Ba–Cl bond lengths are 3.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with four equivalent BrBa4 tetrahedra, corners with four equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent BrBa4 tetrahedra.
DOI: 10.17188/1678464
title: Materials Data on AlCo(WO4)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: 10.17188/1678465
title: Materials Data on ZnS 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: 10.17188/1678466
title: Materials Data on ErLu(B2Ru)2 by Materials Project

description: LuEr(RuB2)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.94 Å. Er3+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.95 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ru–B bond distances ranging from 2.23–2.26 Å. In the second Ru3+ site, Ru3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ru–B bond distances ranging from 2.24–2.27 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Lu3+, two equivalent Er3+, three Ru3+, and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Lu3+, two equivalent Er3+, three Ru3+, and two B3- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1678467
title: Materials Data on K2Al4Fe5Si5(HO6)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: 10.17188/1678468
title: Materials Data on Na2LuAgCl6 by Materials Project

description: (Na)2LuAgCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LuAgCl6 framework. In the LuAgCl6 framework, Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to one Lu3+ and one Ag1+ atom.
DOI: 10.17188/1678469
title: Materials Data on BaTeS4O9 by Materials Project

description: (BaTe(SO3)2)2(S)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six hydrogen peroxide molecules; eight hydrogen sulfide molecules; and two BaTe(SO3)2 ribbons oriented in the (0, 1, 0) direction. In each BaTe(SO3)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.20 Å. Te4+ is bonded in a distorted single-bond geometry to one O2- atom. The Te–O bond length is 2.87 Å. There are two inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one S3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one S3+ atom.
DOI: 10.17188/1678470
title: Materials Data on TmAlCo by Materials Project

description: TmCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Tm–Tm bond lengths. There are a spread of Tm–Co bond distances ranging from 2.87–3.18 Å. There are a spread of Tm–Al bond distances ranging from 3.12–3.17 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Co, and five Al atoms. The Tm–Tm bond length is 2.94 Å. There are a spread of Tm–Co bond distances ranging from 2.99–3.10 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Tm and six Al atoms to form CoTm6Al6 cuboctahedra that share corners with four equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al2Co4 cuboctahedra, edges with two equivalent CoTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.71 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Tm, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.85 Å. Both Co–Al bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Tm, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Co, and two equivalent Al atoms to form distorted AlTm6Al2Co4 cuboctahedra that share corners with two equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Co2 cuboctahedra, edges with six equivalent AlTm6Al2Co4 cuboctahedra, faces with three equivalent CoTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Tm, two equivalent Co, and four Al atoms to form distorted AlTm6Al4Co2 cuboctahedra that share corners with eight AlTm6Al2Co4 cuboctahedra, edges with two equivalent AlTm6Al4Co2 cuboctahedra, faces with four equivalent CoTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths.
DOI: 10.17188/1678472
title: Materials Data on La2GaIr by Materials Project

description: La2IrGa crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two La2IrGa ribbons oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Ir and one Ga atom. The La–Ir bond length is 2.46 Å. The La–Ga bond length is 2.94 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Ga is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1678473
title: Materials Data on NaScSn by Materials Project

description: NaScSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to four equivalent Sc and six equivalent Sn atoms. All Na–Sc bond lengths are 3.03 Å. All Na–Sn bond lengths are 3.50 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Sc–Sn bond lengths are 3.03 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Na and four equivalent Sc atoms.