cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296898
title: Materials Data on Li4TiS4 by Materials Project

description: Li4TiS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.61–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.
DOI: 10.17188/1296940
title: Materials Data on NaMn3O6 by Materials Project

description: NaMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are two shorter (2.15 Å) and two longer (2.20 Å) Na–O bond lengths. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra.
DOI: 10.17188/1296942
title: Materials Data on Ce3Th4O14 by Materials Project

description: Th4Ce3O14 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.42 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.41 Å) and six longer (2.42 Å) Th–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to two Th4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra.
DOI: 10.17188/1296943
title: Materials Data on Mg3P2(HO)16 by Materials Project

description: Mg3P2(HO)16 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four Mg3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are four shorter (2.07 Å) and two longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one P5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1296944
title: Materials Data on Li8TiS6 by Materials Project

description: Li8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the fourth 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 2.46–3.04 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with four LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the eighth 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 2.41–2.50 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with eight LiS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.23–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SLi4Ti trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing SLi4Ti trigonal bipyramids.
DOI: 10.17188/1296946
title: Materials Data on Li4TiS4 by Materials Project

description: Li4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.23 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one TiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 square pyramid, edges with two equivalent TiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.50–3.09 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS5 square pyramids, corners with three equivalent TiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one TiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–2.96 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Li1+ and one Ti4+ atom.
DOI: 10.17188/1296947
title: Materials Data on Ti(SiO3)2 by Materials Project

description: TiSi2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.
DOI: 10.17188/1296949
title: Materials Data on Li4TiS4 by Materials Project

description: Li4TiS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.51 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to six Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ti4+ atom.
DOI: 10.17188/1296950
title: Materials Data on V4OF11 (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: 10.17188/1296953
title: Materials Data on Li5Co2Cu2(PO4)4 (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: 10.17188/1296954
title: Materials Data on Li3Fe8(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: 10.17188/1296955
title: Materials Data on LiVP2O7 (SG:9) 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: 10.17188/1296956
title: Materials Data on Li5Co5(CuO6)2 (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: 10.17188/1296957
title: Materials Data on V4OF11 (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: 10.17188/1296958
title: Materials Data on Li4Cr(PO4)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: 10.17188/1296959
title: Materials Data on LiCoSiO4 (SG:169) 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: 10.17188/1296961
title: Materials Data on Li5V3P8O29 (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: 10.17188/1296962
title: Materials Data on Li5V3P8O29 (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: 10.17188/1296963
title: Materials Data on Li5V3P8O29 (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: 10.17188/1296964
title: Materials Data on Li4Co3Cu3(TeO8)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: 10.17188/1296965
title: Materials Data on Li4Nb2Cr3Co3O16 (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: 10.17188/1296966
title: Materials Data on Ti3V2Cu(PO4)6 (SG:146) 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: 10.17188/1296967
title: Materials Data on Li4Fe9CoO20 (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: 10.17188/1296968
title: Materials Data on VCu2HO5 (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: 10.17188/1296969
title: Materials Data on LiNiPO4 (SG:33) 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: 10.17188/1296970
title: Materials Data on LiNiPO4 (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: 10.17188/1296971
title: Materials Data on Li3Fe(CO3)3 (SG:40) 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