cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708152
title: Materials Data on BaU2Se5 by Materials Project

description: BaU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.15 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.85–3.02 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three U4+ atoms to form a mixture of distorted corner, edge, and face-sharing SeBa2U3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.
DOI: 10.17188/1708153
title: Materials Data on CoTeO4 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: 10.17188/1708154
title: Materials Data on Na2BH4N by Materials Project

description: Na2BNH4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent H1+ atoms. Both Na–N bond lengths are 2.44 Å. All Na–H bond lengths are 2.38 Å. B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. H1+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom.
DOI: 10.17188/1708155
title: Materials Data on RbPbF3 by Materials Project

description: RbPbF3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form distorted RbF5 trigonal bipyramids that share corners with eight equivalent PbF5 square pyramids and corners with four equivalent RbF5 trigonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.64–3.01 Å. Pb2+ is bonded to five F1- atoms to form distorted PbF5 square pyramids that share corners with eight equivalent RbF5 trigonal bipyramids and edges with two equivalent PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Rb1+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Pb2+ atoms to form distorted corner-sharing FRb2Pb2 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Pb2+ atom.
DOI: 10.17188/1708156
title: Materials Data on Na4VO4 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: 10.17188/1708157
title: Materials Data on EuCl2 by Materials Project

description: EuCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing EuCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Eu–Cl bond lengths are 2.89 Å. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Eu2+ atoms.
DOI: 10.17188/1708159
title: Materials Data on Ca2CoIrO6 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: 10.17188/1708160
title: Materials Data on Rb2PrAgF6 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: 10.17188/1708161
title: Materials Data on KY(SeO3)2 by Materials Project

description: KY(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.30 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, and one Se4+ atom.
DOI: 10.17188/1708162
title: Materials Data on Li3V(OF)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: 10.17188/1708163
title: Materials Data on CeY2(AlPd)3 by Materials Project

description: CeY2(PdAl)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are four shorter (2.93 Å) and one longer (3.05 Å) Ce–Pd bond lengths. There are two shorter (3.23 Å) and four longer (3.33 Å) Ce–Al bond lengths. Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.97–2.99 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.83 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two equivalent Y, and six Al atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four equivalent Y, and four Pd atoms.
DOI: 10.17188/1708164
title: Materials Data on Li4V3P8O29 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: 10.17188/1708165
title: Materials Data on Sr6Nb7O21 by Materials Project

description: Sr6Nb7O21 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.90 Å. There are two inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms.
DOI: 10.17188/1708168
title: Materials Data on Si12CO24 by Materials Project

description: Si12CO24 is Low Tridymite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. C is bonded in a single-bond geometry to one O atom. The C–O bond length is 1.77 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two Si and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1708169
title: Materials Data on Na(CoO2)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: 10.17188/1708171
title: Materials Data on P4N7 by Materials Project

description: P4N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share a cornercorner with one PN4 tetrahedra and corners with five equivalent PN5 trigonal bipyramids. There is two shorter (1.59 Å) and two longer (1.69 Å) P–N bond length. In the second P5+ site, P5+ is bonded to five N+2.86- atoms to form PN5 trigonal bipyramids that share corners with five equivalent PN4 tetrahedra and edges with two equivalent PN5 trigonal bipyramids. There are a spread of P–N bond distances ranging from 1.62–1.84 Å. There are four inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms.
DOI: 10.17188/1708172
title: Materials Data on Ti2CrSe4 by Materials Project

description: Ti2CrSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–Se bond distances ranging from 2.54–2.70 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent CrSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.56 Å) and four longer (2.58 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Cr2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Cr2+ atom.
DOI: 10.17188/1708173
title: Materials Data on CaV5O7 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: 10.17188/1708175
title: Materials Data on Ca4Zn51 by Materials Project

description: Ca4Zn51 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.57 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.75 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.84 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.96 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two Ca and nine Zn atoms. Both Zn–Zn bond lengths are 2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. In the tenth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.
DOI: 10.17188/1708176
title: Materials Data on Li2FeSi3O8 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: 10.17188/1708177
title: Materials Data on Hf21Re25 by Materials Project

description: Hf21Re25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Hf–Re bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Hf and seven Re atoms. The Hf–Hf bond length is 3.10 Å. There are a spread of Hf–Re bond distances ranging from 2.90–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Re atoms. There are two shorter (3.19 Å) and one longer (3.22 Å) Hf–Hf bond lengths. There are a spread of Hf–Re bond distances ranging from 3.03–3.19 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Hf–Re bond distances ranging from 2.93–3.27 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six Re atoms to form ReHf6Re6 cuboctahedra that share corners with sixteen ReHf6Re6 cuboctahedra, edges with six ReHf7Re5 cuboctahedra, and faces with eighteen ReHf6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.74 Å. In the second Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of face, edge, and corner-sharing ReHf7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.65–2.70 Å. In the third Re site, Re is bonded to eight Hf and four Re atoms to form ReHf8Re4 cuboctahedra that share corners with eight ReHf7Re5 cuboctahedra, edges with two equivalent ReHf8Re4 cuboctahedra, and faces with fourteen ReHf7Re5 cuboctahedra. Both Re–Re bond lengths are 2.67 Å. In the fourth Re site, Re is bonded to seven Hf and five Re atoms to form ReHf7Re5 cuboctahedra that share corners with thirteen ReHf6Re6 cuboctahedra, edges with five ReHf7Re5 cuboctahedra, and faces with seventeen ReHf6Re6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of distorted face, edge, and corner-sharing ReHf7Re5 cuboctahedra. The Re–Re bond length is 2.60 Å. In the sixth Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share corners with twelve equivalent ReHf7Re5 cuboctahedra, edges with six equivalent ReHf7Re5 cuboctahedra, and faces with twenty ReHf6Re6 cuboctahedra.
DOI: 10.17188/1708178
title: Materials Data on Gd2SCl4 by Materials Project

description: Gd2SCl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.06 Å. In the second Gd3+ site, Gd3+ is bonded to one S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing GdSCl5 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. The Gd–S bond length is 2.52 Å. There are a spread of Gd–Cl bond distances ranging from 2.67–3.05 Å. S2- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms.
DOI: 10.17188/1708179
title: Materials Data on Ce2O3 by Materials Project

description: Ce2O3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing CeO6 pentagonal pyramids. There are three shorter (2.39 Å) and three longer (2.40 Å) Ce–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1708180
title: Materials Data on Rb2CuMoCl6 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: 10.17188/1708181
title: Materials Data on Ba3NiF12 by Materials Project

description: Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.
DOI: 10.17188/1708182
title: Materials Data on Li3Fe2(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