cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724010
title: Materials Data on NaGdP2H2CO7 by Materials Project

description: NaGdCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.60 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Gd3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom.
DOI: 10.17188/1724011
title: Materials Data on Tm2CuO4 by Materials Project

description: Tm2CuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1724013
title: Materials Data on Na2SO2 by Materials Project

description: Na2SO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. S2+ is bonded in a linear geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.71 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Na1+ and one S2+ atom.
DOI: 10.17188/1724014
title: Materials Data on ZrU2S5 by Materials Project

description: U2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.80–2.95 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent U3+ and two equivalent Zr4+ atoms to form distorted SZr2U2 trigonal pyramids that share corners with six SZrU4 square pyramids, corners with two equivalent SZrU4 trigonal bipyramids, corners with six equivalent SZr2U2 trigonal pyramids, edges with three SZrU4 square pyramids, edges with two equivalent SZrU4 trigonal bipyramids, and an edgeedge with one SZr2U2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form distorted SZrU4 trigonal bipyramids that share corners with six SZrU4 square pyramids, corners with four equivalent SZrU4 trigonal bipyramids, corners with four equivalent SZr2U2 trigonal pyramids, edges with six SZrU4 square pyramids, and edges with four equivalent SZr2U2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form SZrU4 square pyramids that share corners with four equivalent SZrU4 square pyramids, corners with five equivalent SZrU4 trigonal bipyramids, corners with eight equivalent SZr2U2 trigonal pyramids, edges with three SZrU4 square pyramids, edges with two equivalent SZrU4 trigonal bipyramids, edges with two equivalent SZr2U2 trigonal pyramids, and a faceface with one SZrU4 square pyramid. In the fourth S2- site, S2- is bonded to four equivalent U3+ and one Zr4+ atom to form distorted SZrU4 square pyramids that share corners with eight SZrU4 square pyramids, a cornercorner with one SZrU4 trigonal bipyramid, corners with four equivalent SZr2U2 trigonal pyramids, an edgeedge with one SZrU4 square pyramid, edges with four equivalent SZrU4 trigonal bipyramids, edges with four equivalent SZr2U2 trigonal pyramids, and a faceface with one SZrU4 square pyramid.
DOI: 10.17188/1724015
title: Materials Data on SrYPb2 by Materials Project

description: SrYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrYPb2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.20 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 2.92 Å. Pb is bonded in a linear geometry to one Sr and one Y atom.
DOI: 10.17188/1724017
title: Materials Data on K2ZrFe(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
DOI: 10.17188/1724019
title: Materials Data on RbPr(WO4)2 by Materials Project

description: RbPr(WO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.06 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.66 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one W6+ atom.
DOI: 10.17188/1724020
title: Materials Data on CoCu2TeO6 by Materials Project

description: CoCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Co–O bond distances ranging from 2.03–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded to two Co4+, one Cu2+, and one Te4+ atom to form distorted corner-sharing OCo2CuTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom.
DOI: 10.17188/1724021
title: Materials Data on Cs3La(MoO4)3 by Materials Project

description: Cs3La(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.55 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one LaO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent LaO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom.
DOI: 10.17188/1724022
title: Materials Data on DyFeCu by Materials Project

description: DyFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Dy–Fe bond lengths. There are four shorter (2.98 Å) and two longer (3.14 Å) Dy–Cu bond lengths. Fe is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Cu atoms to form FeDy6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuDy6Fe4Cu2 cuboctahedra, corners with ten equivalent FeDy6Fe2Cu4 cuboctahedra, edges with six equivalent FeDy6Fe2Cu4 cuboctahedra, faces with six equivalent FeDy6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuDy6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. All Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Cu atoms to form CuDy6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeDy6Fe2Cu4 cuboctahedra, corners with ten equivalent CuDy6Fe4Cu2 cuboctahedra, edges with six equivalent CuDy6Fe4Cu2 cuboctahedra, faces with six equivalent CuDy6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeDy6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å.
DOI: 10.17188/1724023
title: Materials Data on MnCdF5 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: 10.17188/1724024
title: Materials Data on La4Ge7 by Materials Project

description: La4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.34 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.17–3.40 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.36 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four La and two Ge atoms. The Ge–Ge bond length is 2.78 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1724025
title: Materials Data on Pt(NO2)2 by Materials Project

description: Pt(NO)2O2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Pt(NO)2 clusters. In each Pt(NO)2 cluster, Pt6+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Pt–N bond lengths are 1.82 Å. N1+ is bonded in a distorted linear geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1724026
title: Materials Data on La2(WO3)19 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: 10.17188/1724027
title: Materials Data on TiCrCuS4 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: 10.17188/1724028
title: Materials Data on Li3Ni4SnO8 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: 10.17188/1724029
title: Materials Data on LiVO2 by Materials Project

description: LiVO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Li–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent V3+ atoms to form a mixture of corner and edge-sharing OLi2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six equivalent OLi4V2 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1724030
title: Materials Data on Li2CoBO4 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: 10.17188/1724031
title: Materials Data on ZnCd3S4 by Materials Project

description: Cd3ZnS4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CdS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra.
DOI: 10.17188/1724032
title: Materials Data on PrAs2Au by Materials Project

description: PrAuAs2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.27 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.27 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 Å) Au–As bond lengths. In the second Au3+ site, Au3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing AuAs4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.82 Å) Au–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four Pr3+ and three equivalent As3- atoms. There are a spread of As–As bond distances ranging from 2.58–2.98 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Pr3+ and four Au3+ atoms.
DOI: 10.17188/1724033
title: Materials Data on VFeSb by Materials Project

description: FeVSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to six equivalent Fe and five equivalent Sb atoms to form distorted VFe6Sb5 trigonal bipyramids that share corners with eight equivalent VFe6Sb5 trigonal bipyramids, corners with twelve equivalent SbV5Fe6 trigonal bipyramids, edges with three equivalent SbV5Fe6 trigonal bipyramids, faces with five equivalent SbV5Fe6 trigonal bipyramids, and faces with twelve equivalent VFe6Sb5 trigonal bipyramids. All V–Fe bond lengths are 2.95 Å. There are three shorter (2.63 Å) and two longer (2.69 Å) V–Sb bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent V, two equivalent Fe, and six equivalent Sb atoms. Both Fe–Fe bond lengths are 2.69 Å. All Fe–Sb bond lengths are 2.95 Å. Sb is bonded to five equivalent V and six equivalent Fe atoms to form distorted SbV5Fe6 trigonal bipyramids that share corners with eight equivalent SbV5Fe6 trigonal bipyramids, corners with twelve equivalent VFe6Sb5 trigonal bipyramids, edges with three equivalent VFe6Sb5 trigonal bipyramids, faces with five equivalent VFe6Sb5 trigonal bipyramids, and faces with twelve equivalent SbV5Fe6 trigonal bipyramids.
DOI: 10.17188/1724034
title: Materials Data on Li3SiNiO5 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