cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699207
title: Materials Data on TeC4S4N8(ClO4)2 by Materials Project

description: C2Te(N2S)2(CN2SO)2(ClO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2Te(N2S)2 clusters, four CN2SO clusters, and four ClO3 clusters. In each C2Te(N2S)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are four inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. In the third N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. Te4+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N+0.75+ and one Te4+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one Te4+ atom. In each CN2SO cluster, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one O2- atom. The S–O bond length is 1.45 Å. O2- is bonded in a single-bond geometry to one S2- atom. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1699208
title: Materials Data on Pb3S by Materials Project

description: (Pb)3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrogen sulfide molecule and one Pb framework. In the Pb framework, Pb is bonded in a 8-coordinate geometry to eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.42 Å.
DOI: 10.17188/1699209
title: Materials Data on Rb2PrBr5 by Materials Project

description: Rb2PrBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.73 Å. Pr3+ is bonded to seven Br1- atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.96–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Pr3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4Pr trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4Pr trigonal bipyramids.
DOI: 10.17188/1699210
title: Materials Data on Cs2RbPdF6 by Materials Project

description: Cs2RbPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.37 Å. Rb is bonded to six equivalent F atoms to form RbF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Rb, and one Pd atom.
DOI: 10.17188/1699211
title: Materials Data on NiOF by Materials Project

description: NiOF crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.04 Å. Both Ni–F bond lengths are 1.93 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. F1- is bonded in a linear geometry to two equivalent Ni3+ atoms.
DOI: 10.17188/1699212
title: Materials Data on TePb3(ClO2)2 by Materials Project

description: Pb3Te(O2Cl)2 is Hazelwoodite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.54 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.48 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.43 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Te4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. O2- is bonded to three Pb2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms.
DOI: 10.17188/1699214
title: Materials Data on Sr4Ti3Nb2O15 by Materials Project

description: Sr4Ti3Nb2O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.00 Å) and three longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.
DOI: 10.17188/1699215
title: Materials Data on SiO2 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: 10.17188/1699216
title: Materials Data on Zn2Ag by Materials Project

description: AgZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded in a 12-coordinate geometry to four equivalent Ag and twelve Zn atoms. There are three shorter (3.13 Å) and one longer (3.15 Å) Ag–Ag bond lengths. There are three shorter (2.98 Å) and nine longer (3.00 Å) Ag–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ag and six equivalent Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn6Ag6 cuboctahedra. All Zn–Zn bond lengths are 2.58 Å. In the second Zn site, Zn is bonded to six equivalent Ag and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn6Ag6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.61 Å) Zn–Zn bond lengths.
DOI: 10.17188/1699217
title: Materials Data on V(FeSe2)2 by Materials Project

description: V(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of V–Se bond distances ranging from 2.39–2.75 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–Se bond distances ranging from 2.43–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.38–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one V2+ and four Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms.
DOI: 10.17188/1699218
title: Materials Data on Li4Fe3Sn2Sb3O16 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: 10.17188/1699220
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: 10.17188/1699221
title: Materials Data on CsEr2Ag3Te5 by Materials Project

description: CsEr2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.99 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent ErTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Er–Te bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent ErTe6 octahedra. There are two shorter (2.82 Å) and two longer (2.88 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent ErTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–60°. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.87–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three equivalent Er3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1699222
title: Materials Data on HfAlCo by Materials Project

description: HfCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Co, and seven Al atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Hf–Hf bond lengths. There are three shorter (2.77 Å) and two longer (3.07 Å) Hf–Co bond lengths. There are a spread of Hf–Al bond distances ranging from 2.97–3.06 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Co, and five Al atoms. The Hf–Hf bond length is 2.82 Å. There are a spread of Hf–Co bond distances ranging from 2.89–2.99 Å. There are a spread of Hf–Al bond distances ranging from 2.89–3.04 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Hf and six Al atoms to form distorted CoHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Co4 cuboctahedra, corners with six CoHf6Al6 cuboctahedra, edges with six CoHf6Al6 cuboctahedra, and faces with fourteen AlHf6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.48–2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Hf, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.68 Å. Both Co–Al bond lengths are 2.43 Å. In the third Co site, Co is bonded to six Hf, four equivalent Co, and two equivalent Al atoms to form distorted CoHf6Al2Co4 cuboctahedra that share corners with six CoHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Co4 cuboctahedra, edges with six CoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Co, and two equivalent Al atoms to form distorted AlHf6Al2Co4 cuboctahedra that share corners with four CoHf6Al6 cuboctahedra, corners with four equivalent AlHf6Al4Co2 cuboctahedra, edges with six equivalent AlHf6Al2Co4 cuboctahedra, faces with six CoHf6Al6 cuboctahedra, and faces with eight AlHf6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded to six Hf, two equivalent Co, and four Al atoms to form distorted AlHf6Al4Co2 cuboctahedra that share corners with four equivalent CoHf6Al2Co4 cuboctahedra, corners with eight AlHf6Al2Co4 cuboctahedra, edges with two equivalent AlHf6Al4Co2 cuboctahedra, faces with six CoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Co4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.64 Å) Al–Al bond lengths.
DOI: 10.17188/1699223
title: Materials Data on V3(P3O10)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: 10.17188/1699224
title: Materials Data on FeNiS4 by Materials Project

description: FeNiS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. Ni4+ is bonded to six S+1.75- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ni–S bond distances ranging from 2.34–2.36 Å. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Ni4+, and one S+1.75- atom. The S–S bond length is 2.10 Å. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Ni4+, and one S+1.75- atom. The S–S bond length is 2.20 Å.
DOI: 10.17188/1699225
title: Materials Data on Zn3InGaO6 by Materials Project

description: InGaO3(ZnO)3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3Ga tetrahedra and edges with three equivalent OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra.
DOI: 10.17188/1699227
title: Materials Data on LiMn(PO3)3 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: 10.17188/1699228
title: Materials Data on CoGeN2 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: 10.17188/1699229
title: Materials Data on Ca3Ga2(SnO4)3 by Materials Project

description: Ca3Sn3Ga2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.61 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SnO4 tetrahedra. All Ga–O bond lengths are 2.03 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 1.98 Å. O2- is bonded to two equivalent Ca2+, one Ga3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaSn tetrahedra.