cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305196
title: Materials Data on Na4Mn2C4SO16 by Materials Project

description: Na4Mn2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn7+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom.
DOI: 10.17188/1305197
title: Materials Data on Li9V3(WO4)7 by Materials Project

description: Li9V3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.38 Å) W–O bond lengths. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent VO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. In the third W+4.86+ site, W+4.86+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V+4.33+, and three W+4.86+ atoms to form distorted edge-sharing OLi2VW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+4.33+, and one W+4.86+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one W+4.86+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+4.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+4.86+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V+4.33+, and one W+4.86+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom.
DOI: 10.17188/1305198
title: Materials Data on TiV4CuO12 (SG:5) 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: 10.17188/1305199
title: Materials Data on Li2Fe2OF6 (SG: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: 10.17188/1305200
title: Materials Data on LiCr(PO3)4 (SG:4) 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: 10.17188/1305201
title: Materials Data on LiMnF3 (SG:61) 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: 10.17188/1305202
title: Materials Data on Mn2OF3 (SG:38) 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: 10.17188/1305203
title: Materials Data on Li2CrP2O7 (SG:4) 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: 10.17188/1305204
title: Materials Data on LiMn2F5 (SG:62) 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: 10.17188/1305205
title: Materials Data on Li3MnB8O15 (SG:14) 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: 10.17188/1305206
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–67°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1305207
title: Materials Data on Co3OF5 (SG:12) 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: 10.17188/1305208
title: Materials Data on LiVFeP2(O4F)2 (SG:1) 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: 10.17188/1305210
title: Materials Data on Mn3O5F (SG:4) 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: 10.17188/1305211
title: Materials Data on Li3V4(OF3)3 (SG:1) 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: 10.17188/1305212
title: Materials Data on Li3Fe9O5F11 (SG:1) 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: 10.17188/1305213
title: Materials Data on Li5Mn8(BO3)8 (SG:1) 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: 10.17188/1305214
title: Materials Data on LiMn2(BO3)2 (SG:1) 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: 10.17188/1305215
title: Materials Data on LiMn2(BO3)2 (SG:1) 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: 10.17188/1305216
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1305217
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF7 pentagonal bipyramids, edges with four equivalent LiF6 octahedra, and edges with three equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent FeF7 pentagonal bipyramids, edges with four equivalent LiF6 octahedra, an edgeedge with one FeF7 pentagonal bipyramid, and a faceface with one FeF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.94–2.20 Å. Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with ten LiF6 octahedra, edges with four LiF6 octahedra, a faceface with one LiF6 octahedra, and faces with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Fe–F bond distances ranging from 2.09–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe tetrahedra that share corners with two equivalent FLi3Fe tetrahedra, corners with eight FLi3Fe2 trigonal bipyramids, and edges with three FLi3Fe2 trigonal bipyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with six equivalent FLi3Fe tetrahedra, corners with five equivalent FLi3Fe2 trigonal bipyramids, an edgeedge with one FLi3Fe tetrahedra, and edges with five FLi3Fe2 trigonal bipyramids. In the fourth F1- site, F1- is bonded to three Li1+ and two equivalent Fe2+ atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent FLi3Fe tetrahedra, corners with five equivalent FLi3Fe2 trigonal bipyramids, edges with two equivalent FLi3Fe tetrahedra, and edges with three FLi3Fe2 trigonal bipyramids.
DOI: 10.17188/1305219
title: Materials Data on LiV2O5 by Materials Project

description: LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is one shorter (1.71 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+4.50+ atoms.
DOI: 10.17188/1305223
title: Materials Data on Li7Mn8(BO3)8 (SG:1) 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: 10.17188/1305224
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1305229
title: Materials Data on HPbI3 by Materials Project

description: HPbI3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hydrogen molecules and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six equivalent I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.12 Å) Pb–I bond lengths. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1305230
title: Materials Data on SmB12 by Materials Project

description: SmB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sm–B bond lengths are 2.81 Å. B is bonded in a 7-coordinate geometry to two equivalent Sm and five equivalent B atoms. There is one shorter (1.74 Å) and four longer (1.80 Å) B–B bond length.
DOI: 10.17188/1305231
title: Materials Data on WS by Materials Project

description: SW1 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are three shorter (2.37 Å) and one longer (2.49 Å) W–S bond lengths. S2- is bonded in a 4-coordinate geometry to four equivalent W2+ atoms.
DOI: 10.17188/1305232
title: Materials Data on CsB3PbF12 by Materials Project

description: CsB3PbF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom.
DOI: 10.17188/1305233
title: Materials Data on CsBPb(IF2)2 by Materials Project

description: CsBPb(IF2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four I1- and six F1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.09 Å. There are a spread of Cs–F bond distances ranging from 3.49–3.79 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. Pb2+ is bonded in a 8-coordinate geometry to four I1- and four F1- atoms. There are one shorter (3.17 Å) and three longer (3.18 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.90–2.92 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom.