cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304341
title: Materials Data on Ti5Cr(PO4)6 by Materials Project

description: Ti5Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CrO6 octahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. All Ti–O bond lengths are 2.17 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.07 Å) Ti–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.06 Å) Cr–O bond lengths. 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 CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.20+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.
DOI: 10.17188/1304342
title: Materials Data on Na5CoO4 by Materials Project

description: Na5CoO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted corner and edge-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 69–71°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to seven Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–53°.
DOI: 10.17188/1304343
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and corners with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.96–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.
DOI: 10.17188/1304345
title: Materials Data on Li2MnP2O7 (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: 10.17188/1304346
title: Materials Data on Na3CoO3 by Materials Project

description: Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.79 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Co3+ atom.
DOI: 10.17188/1304347
title: Materials Data on LiV4O5F7 (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: 10.17188/1304348
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 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 Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
DOI: 10.17188/1304349
title: Materials Data on Li3Y(NiO3)2 (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: 10.17188/1304350
title: Materials Data on Na5CoO4 by Materials Project

description: Na5CoO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–61°. In the fourth O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra.
DOI: 10.17188/1304351
title: Materials Data on Mn3NiO4 by Materials Project

description: Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Mn–O bond lengths are 2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Ni2+ atom to form a mixture of corner and edge-sharing OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mn2+ and two equivalent Ni2+ atoms to form OMn4Ni2 octahedra that share corners with six equivalent OMn4Ni2 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1304352
title: Materials Data on Ni6OF11 (SG:6) 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: 10.17188/1304354
title: Materials Data on Ti2O3 by Materials Project

description: Ti2O3 is Corundum-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Ti–O bond lengths are 2.06 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fifth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.03 Å) and three longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1304355
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the monoclinic P2 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 LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.95–2.02 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra.
DOI: 10.17188/1304358
title: Materials Data on NbV3O10 by Materials Project

description: NbV3O10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NbV3O10 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to four equivalent O2- atoms to form NbO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Nb–O bond lengths are 1.87 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent NbO4 tetrahedra and corners with two equivalent VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–1.93 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one V5+ atom.
DOI: 10.17188/1304361
title: Materials Data on LiV3OF11 (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: 10.17188/1304362
title: Materials Data on Li2MnP2O7 (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