cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687416
title: Materials Data on Ca4Sn3S10 by Materials Project

description: Ca4Sn3S10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.03 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.41 Å) and four longer (2.72 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.41–3.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1687417
title: Materials Data on EuSiPd by Materials Project

description: EuPdSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are three shorter (3.32 Å) and one longer (3.33 Å) Eu–Si bond lengths. Pd2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.36 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Eu2+ and three equivalent Pd2+ atoms.
DOI: 10.17188/1687418
title: Materials Data on Na2LiInCl6 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: 10.17188/1687419
title: Materials Data on Zn2CoWO6 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: 10.17188/1687420
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with twelve equivalent MgMg8Sb4 cuboctahedra, edges with eight equivalent SbMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Sb4 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Sb bond lengths are 3.20 Å. Sb is bonded to twelve equivalent Mg atoms to form SbMg12 cuboctahedra that share corners with twelve equivalent SbMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Sb4 cuboctahedra, faces with six equivalent SbMg12 cuboctahedra, and faces with twelve equivalent MgMg8Sb4 cuboctahedra.
DOI: 10.17188/1687422
title: Materials Data on In3SbTe2 by Materials Project

description: In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent InSb3Te3 octahedra and edges with twelve InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.15 Å. In the second In+2.33+ site, In+2.33+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Sb bond lengths are 3.06 Å. All In–Te bond lengths are 3.15 Å. Sb3- is bonded to six equivalent In+2.33+ atoms to form SbIn6 octahedra that share corners with six equivalent TeIn6 octahedra, edges with six equivalent SbIn6 octahedra, and edges with six equivalent TeIn6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share corners with three equivalent SbIn6 octahedra, corners with three equivalent TeIn6 octahedra, edges with three equivalent SbIn6 octahedra, and edges with nine equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.5281/zenodo.4486193
title: SKS waveforms

description: This file contains data for SKS-phase splitting analysis. A total of 18 SKS waveforms in horizontal components are included.
DOI: 10.5281/zenodo.4486192
title: SKS waveforms

description: This file contains data for SKS-phase splitting analysis. A total of 18 SKS waveforms in horizontal components are included.
DOI: 10.17188/1687424
title: Materials Data on GdB4Ru by Materials Project

description: GdRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.65–2.79 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.82–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Ru3+, and three B+1.50- atoms.
DOI: 10.17188/1687425
title: Materials Data on Mn2F7 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: 10.17188/1687426
title: Materials Data on Ni(ClO6)2 by Materials Project

description: NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1687427
title: Materials Data on Ba5(Si2O7)2 by Materials Project

description: Ba5(Si2O7)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.14 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are two shorter (2.72 Å) and eight longer (3.11 Å) Ba–O bond lengths. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Si atoms. In the second O site, O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom.
DOI: 10.17188/1687428
title: Materials Data on Li3(FeO2)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: 10.17188/1687429
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: 10.17188/1687430
title: Materials Data on LiC12 by Materials Project

description: LiC12 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LiC12 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a cuboctahedral geometry to twelve C+0.08- atoms. All Li–C bond lengths are 2.37 Å. There are three inequivalent C+0.08- sites. In the first C+0.08- site, C+0.08- is bonded in a 4-coordinate geometry to one Li1+ and three C+0.08- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.08- site, C+0.08- is bonded in a 4-coordinate geometry to one Li1+ and three C+0.08- atoms. The C–C bond length is 1.43 Å. In the third C+0.08- site, C+0.08- is bonded in a 4-coordinate geometry to one Li1+ and three C+0.08- atoms. The C–C bond length is 1.44 Å.
DOI: 10.17188/1687431
title: Materials Data on Rb2ScHgI6 by Materials Project

description: Rb2ScHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All Rb–I bond lengths are 4.32 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.20 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1687432
title: Materials Data on ZrCrAgS4 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: 10.17188/1687433
title: Materials Data on Er3Ga15Ru4 by Materials Project

description: Er3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.34 Å) and two longer (3.35 Å) Er–Ru bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.25 Å. In the second Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Er and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Er and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Er, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Er, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.89 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Er, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Er, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.78 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two Ru, and six Ga atoms.
DOI: 10.17188/1687435
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Ti bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. All Mg–Ti bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen equivalent TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Ti bond lengths are 3.07 Å. Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with five equivalent TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.07 Å.
DOI: 10.17188/1687436
title: Materials Data on Na3Li3Mn2P2(CO7)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: 10.17188/1687437
title: Materials Data on Nd6Ni2Sn by Materials Project

description: Nd6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two Ni and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.42 Å) Nd–Ni bond lengths. There are one shorter (3.20 Å) and one longer (3.48 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (3.03 Å) and one longer (3.33 Å) Nd–Ni bond lengths. There are one shorter (3.35 Å) and one longer (3.82 Å) Nd–Sn bond lengths. In the third Nd site, Nd is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.83 Å) and two longer (2.97 Å) Nd–Ni bond lengths. The Nd–Sn bond length is 3.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. The Ni–Ni bond length is 2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. The Ni–Ni bond length is 2.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Nd atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Nd atoms.
DOI: 10.17188/1687438
title: Materials Data on CuCl by Materials Project

description: CuCl is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.38 Å) Cu–Cl bond lengths. Cl1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ClCu4 tetrahedra.
DOI: 10.17188/1687439
title: Materials Data on SrAcGa2 by Materials Project

description: SrAcGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Sr–Ga bond lengths are 3.40 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ac–Ga bond lengths are 3.40 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ac atoms.
DOI: 10.17188/1687440
title: Materials Data on Li2V3SnO8 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: 10.17188/1687441
title: Materials Data on Er3Os by Materials Project

description: Er3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Er–Os bond distances ranging from 2.84–3.13 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Er–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1687442
title: Materials Data on Mn6P4H2O17 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: 10.17188/1687443
title: Materials Data on Li2VCrO4 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: 10.17188/1687445
title: Materials Data on TeC2S2(BrN2)2 by Materials Project

description: CN2C3Te2(N3S2)2(Br)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cyanamide molecule, four hydrobromic acid molecules, and one C3Te2(N3S2)2 cluster. In the C3Te2(N3S2)2 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. In the third C4+ site, C4+ is bonded in a 3-coordinate geometry to two N3- and one S2- atom. There is one shorter (1.39 Å) and one longer (1.40 Å) C–N bond length. The C–S bond length is 1.59 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.59 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one C4+, one N3-, and one S2- atom. The N–N bond length is 1.30 Å. The N–S bond length is 3.36 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. The N–N bond length is 1.31 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one S2- atom. The Te–S bond length is 2.24 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Te–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one Te4+ atom.
DOI: 10.17188/1687446
title: Materials Data on MgGaPt2 by Materials Project

description: MgPt2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Mg–Pt bond lengths are 2.72 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Mg2+ and four equivalent Ga2+ atoms. All Pt–Ga bond lengths are 2.72 Å. Ga2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.