cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308306
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: LiMn3(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.18 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.25 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.67+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.67+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one B3+ atom.
DOI: 10.17188/1308307
title: Materials Data on LiMnPO4 by Materials Project

description: LiMnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.99 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.24 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 a cornercorner with one MnO4 tetrahedra and corners with two equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with two equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1308315
title: Materials Data on LiFe3O3F4 by Materials Project

description: LiFe3O3F4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with six equivalent FeO3F2 trigonal bipyramids. There is three shorter (1.79 Å) and one longer (1.85 Å) Li–F bond length. Fe3+ is bonded to three equivalent O2- and two F1- atoms to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent FeO3F2 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeO3F2 trigonal bipyramids. There is one shorter (1.97 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (1.86 Å) and one longer (2.14 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms.
DOI: 10.17188/1308316
title: Materials Data on Li2Fe3O3F5 by Materials Project

description: Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent LiO2F4 octahedra, and edges with four FeO2F4 octahedra. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO3F3 octahedra, and edges with four equivalent LiO2F4 octahedra. Both Fe–O bond lengths are 1.97 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with six equivalent LiO2F4 octahedra and corners with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.85 Å) and two longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiO2F4 octahedra. There is one shorter (1.95 Å) and two longer (2.04 Å) Fe–O bond length. There are one shorter (1.95 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1308317
title: Materials Data on V6O11F (SG:8) 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: 10.17188/1308318
title: Materials Data on Rb3InO3 by Materials Project

description: Rb3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.20 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one In3+ atom.
DOI: 10.17188/1308319
title: Materials Data on MnH12S2(NO5)2 by Materials Project

description: MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1308320
title: Materials Data on Li2MnVP2(HO5)2 (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: 10.17188/1308321
title: Materials Data on Li2Fe5O5F7 (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: 10.17188/1308322
title: Materials Data on Li4Co3OF11 (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: 10.17188/1308323
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.
DOI: 10.17188/1308324
title: Materials Data on CrPO4F (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: 10.17188/1308325
title: Materials Data on Ni3O4 (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: 10.17188/1308326
title: Materials Data on V6O11 by Materials Project

description: V6O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of V–O bond distances ranging from 1.75–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.
DOI: 10.17188/1308328
title: Materials Data on Li2V2F7 by Materials Project

description: Li2V2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent VF7 pentagonal bipyramids and an edgeedge with one VF7 pentagonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.64 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of V–F bond distances ranging from 2.08–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.50+ atoms.
DOI: 10.17188/1308330
title: Materials Data on V4(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