cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301248
title: Materials Data on Li2W(OF2)2 by Materials Project

description: Li2W(OF2)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn 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 F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.33 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six equivalent WO2F4 octahedra and edges with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Li–O bond lengths are 2.17 Å. Both Li–F bond lengths are 2.09 Å. W6+ is bonded to two equivalent O2- and four F1- atoms to form distorted WO2F4 octahedra that share corners with six equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both W–O bond lengths are 1.78 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) W–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one W6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one W6+ atom.
DOI: 10.17188/1301249
title: Materials Data on V2Co(PO4)3 (SG:167) 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: 10.17188/1301250
title: Materials Data on Li4Mn5Cr3O16 (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: 10.17188/1301251
title: Materials Data on NbVO4 by Materials Project

description: NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with six equivalent VO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V3+ atoms.
DOI: 10.17188/1301253
title: Materials Data on Ti(SO4)2 by Materials Project

description: Ti(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Ti–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of S–O bond distances ranging from 1.41–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom.
DOI: 10.17188/1301254
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.44 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.72 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There is two shorter (1.78 Å) and four longer (1.81 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1301256
title: Materials Data on Li2Ti3Sn(PO4)6 by Materials Project

description: Li2Ti3Sn(PO4)6 crystallizes in the trigonal R3 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 three shorter (2.25 Å) and three longer (2.33 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Sn–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 SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There is one shorter (1.54 Å) and three longer (1.55 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 Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1301259
title: Materials Data on KLi2FeO3 by Materials Project

description: KLi2FeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.05 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.06 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.96 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, two Li1+, and two Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O2- site, O2- is bonded to two K1+, two Li1+, and two Fe3+ atoms to form edge-sharing OK2Li2Fe2 octahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Li1+, and one Fe3+ atom.
DOI: 10.17188/1301260
title: Materials Data on Na6Fe2B4PO16 by Materials Project

description: Na6Fe2B4PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one P atom to form edge-sharing ONa3P trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Fe, and one B atom.
DOI: 10.17188/1301261
title: Materials Data on Ni(SO4)2 by Materials Project

description: Ni(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom.
DOI: 10.17188/1301262
title: Materials Data on RbLi2V2(BO3)3 by Materials Project

description: RbLi2V2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent VO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.03–3.57 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of V–O bond distances ranging from 1.92–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1301263
title: Materials Data on Li3V(SO4)3 by Materials Project

description: Li3V(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.42 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.05 Å. In the second V5+ site, V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.00 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S+5.33+ atom.
DOI: 10.17188/1301264
title: Materials Data on Li2Cr3O10 by Materials Project

description: Li2Cr3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.58 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.