cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1303613
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.10 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (3.18 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.43 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form distorted SLi3Sb trigonal pyramids that share a cornercorner with one SLi3Sb tetrahedra and corners with three equivalent SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share a cornercorner with one SLi3Sb tetrahedra, corners with three equivalent SLi3Sb trigonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form SLi3Sb tetrahedra that share a cornercorner with one SLi4Sb trigonal bipyramid and a cornercorner with one SLi3Sb trigonal pyramid. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Sb3+ atom.
DOI: 10.17188/1303614
title: Materials Data on MgO by Materials Project

description: MgO is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the second O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the third O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra.
DOI: 10.17188/1303615
title: Materials Data on LiVFeO4 by Materials Project

description: LiFeVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V5+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Fe2+ atom.
DOI: 10.17188/1303616
title: Materials Data on Li5SbS4 by Materials Project

description: Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.83 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with eight LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom.
DOI: 10.17188/1303622
title: Materials Data on Li2VCrO4 (SG:10) 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: 10.17188/1303623
title: Materials Data on VCrO3 (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: 10.17188/1303625
title: Materials Data on Na3Bi(BO3)2 by Materials Project

description: Na3Bi(BO3)2 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 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.38–1.40 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1303626
title: Materials Data on TiMn2O6 by Materials Project

description: TiMn2O6 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiMn2O6 sheet oriented in the (2, 0, -1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom.
DOI: 10.17188/1303627
title: Materials Data on Sc2O3 by Materials Project

description: Sc2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO4 tetrahedra, and edges with seven ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with eight ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Sc–O bond distances ranging from 1.97–2.02 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ScO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.02–2.47 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six ScO6 octahedra, a cornercorner with one ScO4 tetrahedra, and edges with five ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.03–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with two equivalent OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra. In the second O2- site, O2- is bonded to five Sc3+ atoms to form OSc5 square pyramids that share corners with two OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and edges with four OSc4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the sixth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with four OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra.
DOI: 10.17188/1303760
title: Materials Data on NaCoO2 (SG:59) 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: 10.17188/1303761
title: Materials Data on Li4Mn(WO4)3 (SG: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: 10.17188/1303762
title: Materials Data on V2O5 (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: 10.17188/1303764
title: Materials Data on Mn2Fe3Sb(PO4)6 by Materials Project

description: Mn2Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.37 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.03 Å) Sb–O bond length. 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 SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1303769
title: Materials Data on Li2Ti3MnO8 by Materials Project

description: Li2MnTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are one shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Mn trigonal pyramids.
DOI: 10.17188/1303772
title: Materials Data on NbFe3(PO4)6 by Materials Project

description: NbFe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Nb–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.