cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705514
title: Materials Data on CuClO by Materials Project

description: (Cu2O2Cl)2Cl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four chlorine molecules and two Cu2O2Cl sheets oriented in the (0, 0, 1) direction. In each Cu2O2Cl sheet, there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. The Cu–Cl bond length is 2.25 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms.
DOI: 10.17188/1705515
title: Materials Data on Ba2SnSe4O5 by Materials Project

description: Ba2SnSe4O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ba2SnSe4O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Sn2+ is bonded in a single-bond geometry to one O2- atom. The Sn–O bond length is 2.09 Å. There are three inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.77 Å. In the second Se1+ site, Se1+ is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.79 Å. In the third Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Sn2+, and one Se1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se1+ atom.
DOI: 10.17188/1705517
title: Materials Data on Dy5Sn4 by Materials Project

description: Dy5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.04–3.24 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.17–3.68 Å. In the third Dy site, Dy is bonded to six Sn atoms to form corner-sharing DySn6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Dy–Sn bond distances ranging from 3.10–3.25 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Dy and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Dy and one Sn atom.
DOI: 10.17188/1705519
title: Materials Data on TmNiGe by Materials Project

description: TmNiGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.93–3.22 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.15 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Tm, one Ni, and three equivalent Ge atoms. The Ni–Ni bond length is 2.64 Å. There are two shorter (2.39 Å) and one longer (2.59 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tm, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1705520
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with ten SrSr8Mg4 cuboctahedra, and faces with twelve SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.86–4.17 Å. Both Sr–Mg bond lengths are 3.81 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.89–4.17 Å. All Sr–Mg bond lengths are 3.86 Å. In the third Sr site, Sr is bonded to six Sr and six Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr6Mg6 cuboctahedra. Both Sr–Sr bond lengths are 4.17 Å. There are two shorter (3.84 Å) and four longer (3.87 Å) Sr–Mg bond lengths. In the fourth Sr site, Sr is bonded to eight Sr and four Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with six equivalent SrSr8Mg4 cuboctahedra, edges with twelve SrSr10Mg2 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.17 Å. There are two shorter (3.97 Å) and two longer (4.00 Å) Sr–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1705521
title: Materials Data on Y2ZrWO8 by Materials Project

description: Y2ZrWO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom.
DOI: 10.17188/1705522
title: Materials Data on V2MoO8 by Materials Project

description: MoV2O8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MoV2O8 sheet oriented in the (0, 1, 0) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1705523
title: Materials Data on Sc2CuB2Ir5 by Materials Project

description: Sc2Ir5CuB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.78–2.95 Å. There are one shorter (2.62 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cu, and two equivalent B atoms. Both Ir–Cu bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1705524
title: Materials Data on LiEu3O4 by Materials Project

description: LiEu3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four EuO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with five EuO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent Eu+2.33+ sites. In the first Eu+2.33+ site, Eu+2.33+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with three equivalent EuO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, a cornercorner with one LiO4 tetrahedra, edges with four EuO6 octahedra, edges with four equivalent EuO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Eu–O bond distances ranging from 2.36–2.45 Å. In the second Eu+2.33+ site, Eu+2.33+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with three equivalent EuO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, corners with three equivalent LiO4 tetrahedra, edges with six EuO6 octahedra, an edgeedge with one EuO7 pentagonal bipyramid, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Eu–O bond distances ranging from 2.48–2.61 Å. In the third Eu+2.33+ site, Eu+2.33+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with eight EuO6 octahedra, edges with five EuO6 octahedra, edges with two equivalent EuO7 pentagonal bipyramids, edges with two equivalent LiO4 tetrahedra, and faces with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Eu–O bond distances ranging from 2.51–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Eu+2.33+ atoms to form distorted OLiEu5 octahedra that share corners with two equivalent OEu5 square pyramids, edges with two equivalent OLiEu5 octahedra, and edges with three equivalent OEu5 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Eu+2.33+ atoms. In the third O2- site, O2- is bonded to five Eu+2.33+ atoms to form OEu5 square pyramids that share corners with two equivalent OLiEu5 octahedra, edges with three equivalent OLiEu5 octahedra, and edges with four equivalent OEu5 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five Eu+2.33+ atoms.
DOI: 10.17188/1705525
title: Materials Data on VWO4 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: 10.17188/1705526
title: Materials Data on Pr4OsI5 by Materials Project

description: Pr4OsI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.73 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.69 Å. In the second Pr site, Pr is bonded to two equivalent Os and four I atoms to form a mixture of edge and corner-sharing PrOs2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Os bond lengths are 2.91 Å. There are a spread of Pr–I bond distances ranging from 3.28–3.48 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1705527
title: Materials Data on Ba7Sn3Te3Se10 by Materials Project

description: Ba7Sn3Te3Se10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Te2- and six Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.60–3.75 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Te2- and six Se2- atoms. There are one shorter (3.56 Å) and one longer (3.78 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.37–3.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six Se2- atoms. There are one shorter (3.51 Å) and one longer (3.80 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.35–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Te2- and five Se2- atoms. There are one shorter (3.45 Å) and one longer (3.95 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to one Te2- and three Se2- atoms. The Sn–Te bond length is 2.79 Å. There are two shorter (2.56 Å) and one longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Ba2+ and one Se2- atom. The Te–Se bond length is 3.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+, one Sn4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom.
DOI: 10.17188/1705528
title: Materials Data on CaHfN2 by Materials Project

description: CaHfN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–N bond lengths are 2.49 Å. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Hf–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NCa3Hf3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705529
title: Materials Data on BaTeS3O2 by Materials Project

description: BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.
DOI: 10.17188/1705531
title: Materials Data on CoPO4 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: 10.17188/1705532
title: Materials Data on Na2SrV2CoO8 by Materials Project

description: Na2SrV2CoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Sr2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sr2+, one V5+, and one Co2+ atom.
DOI: 10.17188/1705533
title: Materials Data on SnPbSe2 by Materials Project

description: PbSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Se2- atoms to form PbSe6 octahedra that share corners with six equivalent SnSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–Se bond lengths are 3.10 Å. Sn2+ is bonded to six equivalent Se2- atoms to form SnSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Se bond lengths are 3.04 Å. Se2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SeSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705534
title: Materials Data on Li5Mn2(PO4)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