cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752471
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe6Mg6 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe10Mg2 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with three equivalent MgCe6Mg6 cuboctahedra, edges with fifteen CeCe8Mg4 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.08–3.64 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with seven equivalent CeCe8Mg4 cuboctahedra, edges with eleven equivalent MgCe6Mg6 cuboctahedra, faces with four equivalent MgCe6Mg6 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.72 Å) Ce–Ce bond lengths.
DOI: 10.17188/1752472
title: Materials Data on Zn3Te2P2(PbO7)2 by Materials Project

description: Pb2Zn3Te2P2O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.60 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.95 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1752473
title: Materials Data on AlSnO3 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: 10.17188/1752474
title: Materials Data on K4Ba2SnAs4 by Materials Project

description: K4Ba2SnAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.74 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.29–3.57 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.53 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.61 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five As3- atoms to form distorted BaAs5 square pyramids that share corners with two equivalent BaAs5 square pyramids, a cornercorner with one SnAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. There are a spread of Ba–As bond distances ranging from 3.37–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.90 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share a cornercorner with one BaAs5 square pyramid and edges with two equivalent BaAs5 square pyramids. There are a spread of Sn–As bond distances ranging from 2.67–2.71 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom.
DOI: 10.17188/1752475
title: Materials Data on TiNiO3 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: 10.17188/1752476
title: Materials Data on La2NbNiO6 by Materials Project

description: La2NbNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.06–2.08 Å. Ni1+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.09 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Nb5+, and one Ni1+ atom to form distorted corner-sharing OLa2NbNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Nb5+, and one Ni1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Nb5+, and one Ni1+ atom.
DOI: 10.17188/1752477
title: Materials Data on SmGa2Ni3 by Materials Project

description: SmNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.13 Å. There are three shorter (3.24 Å) and six longer (3.27 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.83–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.55 Å. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms.
DOI: 10.17188/1752478
title: Materials Data on PrCu4Pd by Materials Project

description: PrCu4Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to three equivalent Pd and fifteen Cu atoms. All Pr–Pd bond lengths are 2.99 Å. There are three shorter (2.99 Å) and twelve longer (3.35 Å) Pr–Cu bond lengths. Pd is bonded to three equivalent Pr and nine Cu atoms to form distorted PdPr3Cu9 cuboctahedra that share corners with twenty-one CuPr3Cu6Pd3 cuboctahedra, edges with six equivalent PdPr3Cu9 cuboctahedra, faces with two equivalent PdPr3Cu9 cuboctahedra, and faces with twenty-one CuPr3Cu6Pd3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.99 Å) Pd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, three equivalent Pd, and six equivalent Cu atoms to form CuPr3Cu6Pd3 cuboctahedra that share corners with nine equivalent PdPr3Cu9 cuboctahedra, corners with twelve equivalent CuPr4Cu6Pd2 cuboctahedra, edges with six equivalent CuPr3Cu6Pd3 cuboctahedra, faces with three equivalent PdPr3Cu9 cuboctahedra, and faces with twenty CuPr3Cu6Pd3 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent Pr, two equivalent Pd, and six Cu atoms to form distorted CuPr4Cu6Pd2 cuboctahedra that share corners with four equivalent PdPr3Cu9 cuboctahedra, corners with twenty CuPr3Cu6Pd3 cuboctahedra, edges with ten equivalent CuPr4Cu6Pd2 cuboctahedra, faces with six equivalent PdPr3Cu9 cuboctahedra, and faces with sixteen CuPr3Cu6Pd3 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.65 Å) Cu–Cu bond lengths.
DOI: 10.17188/1752479
title: Materials Data on MgO2 by Materials Project

description: MgO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgO2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six equivalent O atoms to form distorted edge-sharing MgO6 octahedra. There are four shorter (2.07 Å) and two longer (2.16 Å) Mg–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.
DOI: 10.17188/1752480
title: Materials Data on LiV2O4 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: 10.17188/1752482
title: Materials Data on K2In2P3Se10 by Materials Project

description: K2In2P3Se10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.49–3.82 Å. There are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.66–3.03 Å. In the second In+1.50+ site, In+1.50+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Se bond distances ranging from 2.54–2.71 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.23 Å) P–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+, one In+1.50+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In+1.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, one In+1.50+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom.
DOI: 10.17188/1752484
title: Materials Data on TiZn3 by Materials Project

description: TiZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve Zn atoms to form TiZn12 cuboctahedra that share corners with six equivalent TiZn12 cuboctahedra, corners with twelve ZnTi4Zn8 cuboctahedra, edges with eighteen ZnTi4Zn8 cuboctahedra, faces with eight equivalent TiZn12 cuboctahedra, and faces with twelve ZnTi4Zn8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.82 Å) Ti–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the second Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are one shorter (2.79 Å) and one longer (2.85 Å) Zn–Zn bond lengths.
DOI: 10.17188/1752485
title: Materials Data on YMgVS4 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: 10.17188/1752486
title: Materials Data on Li5FeO4 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: 10.17188/1752487
title: Materials Data on Na5LiMn2P2(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: 10.17188/1752488
title: Materials Data on SrCd3 by Materials Project

description: SrCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.26 Å) and six longer (3.76 Å) Sr–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Sr and four equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdSr4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.26 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Sr and eight equivalent Cd atoms.
DOI: 10.17188/1752489
title: Materials Data on SrTcO3 by Materials Project

description: SrTcO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.00 Å) and four longer (2.01 Å) Tc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms.
DOI: 10.17188/1752490
title: Materials Data on Ca2ScSbO6 by Materials Project

description: Ca2ScSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sc3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Sc3+, and one Sb5+ atom to form distorted corner-sharing OCa2ScSb tetrahedra.
DOI: 10.17188/1752491
title: Materials Data on Li2MnCo3O8 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: 10.17188/1752492
title: Materials Data on RuPt by Materials Project

description: PtRu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ru2+ is bonded to eight equivalent Pt2- atoms to form distorted RuPt8 hexagonal bipyramids that share corners with sixteen equivalent PtRu8Pt4 cuboctahedra, corners with eight equivalent RuPt8 hexagonal bipyramids, edges with eight equivalent PtRu8Pt4 cuboctahedra, edges with twelve equivalent RuPt8 hexagonal bipyramids, and faces with six equivalent RuPt8 hexagonal bipyramids. All Ru–Pt bond lengths are 2.76 Å. Pt2- is bonded to eight equivalent Ru2+ and four equivalent Pt2- atoms to form PtRu8Pt4 cuboctahedra that share corners with twelve equivalent PtRu8Pt4 cuboctahedra, corners with sixteen equivalent RuPt8 hexagonal bipyramids, edges with eight equivalent PtRu8Pt4 cuboctahedra, edges with eight equivalent RuPt8 hexagonal bipyramids, and faces with ten equivalent PtRu8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å.
DOI: 10.17188/1752493
title: Materials Data on LiSbS by Materials Project

description: LiSbS crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four antimony;sulfanide molecules and four lithium molecules.
DOI: 10.17188/1752494
title: Materials Data on NbGaTc2 by Materials Project

description: NbTc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.72 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Nb3+ and four equivalent Ga3+ atoms. All Tc–Ga bond lengths are 2.72 Å. Ga3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.