cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312088
title: Materials Data on Li2Cu3F9 by Materials Project

description: Li2Cu3F9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent CuF6 octahedra, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.02 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF5 square pyramids, an edgeedge with one CuF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.86–2.38 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.94–2.14 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Cu–F bond distances ranging from 1.82–2.57 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.33+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+2.33+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu+2.33+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.33+ atoms.
DOI: 10.17188/1312089
title: Materials Data on Tl(CuS)2 by Materials Project

description: TlCu2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu+1.50+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.35 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1312090
title: Materials Data on Li7Si2CuO8 (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: 10.17188/1312091
title: Materials Data on Y(Bi5O8)3 (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: 10.17188/1312092
title: Materials Data on Sm3Y5O12 (SG:24) 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: 10.17188/1312093
title: Materials Data on Zr5Ti7O24 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: 10.17188/1312095
title: Materials Data on Ca2Tl2O5 (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: 10.17188/1312096
title: Materials Data on ErH(SO4)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: 10.17188/1312097
title: Materials Data on Tl3Os3O10 by Materials Project

description: Os3Tl3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Os+5.67+ sites. In the first Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Os–O bond distances ranging from 1.95–2.00 Å. In the second Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There is two shorter (1.94 Å) and four longer (1.99 Å) Os–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.42–2.74 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.67+ and two Tl1+ atoms. In the third O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1312098
title: Materials Data on Ba4(PtO3)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: 10.17188/1312100
title: Materials Data on LiTi(Si2O5)2 by Materials Project

description: LiTi(Si2O5)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.04 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.96 Å) Ti–O bond length. 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 SiO4 tetrahedra and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1312101
title: Materials Data on LiH2N3O 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: 10.17188/1312102
title: Materials Data on SmY3O6 (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: 10.17188/1312103
title: Materials Data on ThNb4O12 (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: 10.17188/1312105
title: Materials Data on Na3(Pt3O4)4 by Materials Project

description: Na3(Pt3O4)4 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.50 Å) Na–O bond lengths. Pt+2.42+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three equivalent Pt+2.42+ atoms to form ONa2Pt3 trigonal bipyramids that share corners with seven equivalent ONa2Pt3 trigonal bipyramids, corners with four equivalent ONaPt3 trigonal pyramids, edges with three equivalent ONa2Pt3 trigonal bipyramids, and edges with three equivalent ONaPt3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three equivalent Pt+2.42+ atoms to form ONaPt3 trigonal pyramids that share corners with four equivalent ONa2Pt3 trigonal bipyramids, corners with six equivalent ONaPt3 trigonal pyramids, and edges with three equivalent ONa2Pt3 trigonal bipyramids.
DOI: 10.17188/1312106
title: Materials Data on Ba3CaI8 (SG:139) 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: 10.17188/1312107
title: Materials Data on GaHO2 (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: 10.17188/1312108
title: Materials Data on BaCaI4 (SG:52) 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: 10.17188/1312109
title: Materials Data on LiAgF6 (SG:206) 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: 10.17188/1312110
title: Materials Data on NaTlO by Materials Project

description: NaTl3O2Na3TlO2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Na3TlO2 sheet oriented in the (0, 0, 1) direction and one NaTl3O2 sheet oriented in the (0, 0, 1) direction. In the Na3TlO2 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.29 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.39 Å) and two longer (2.56 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form edge-sharing ONa5Tl octahedra. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form distorted edge-sharing ONa4Tl2 octahedra. In the NaTl3O2 sheet, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Na–O bond lengths are 2.28 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.59 Å) and two longer (2.65 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.42 Å) and two longer (2.55 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Tl1+ atoms to form edge-sharing ONaTl5 octahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and four Tl1+ atoms to form edge-sharing ONa2Tl4 octahedra.
DOI: 10.17188/1312111
title: Materials Data on Li5Si2BiO8 (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: 10.17188/1312112
title: Materials Data on LiCuS (SG:31) 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: 10.17188/1312113
title: Materials Data on Li2CuF5 (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: 10.17188/1312114
title: Materials Data on Li2WS4 (SG:111) 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: 10.17188/1312115
title: Materials Data on Li4TiS4 (SG:121) 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: 10.17188/1312116
title: Materials Data on ZrTiTe4 by Materials Project

description: TiZrTe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiZrTe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share edges with two equivalent ZrTe6 octahedra and edges with four equivalent TiTe6 octahedra. There are two shorter (2.89 Å) and four longer (2.90 Å) Zr–Te bond lengths. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share edges with two equivalent TiTe6 octahedra and edges with four equivalent ZrTe6 octahedra. There are four shorter (2.81 Å) and two longer (2.82 Å) Ti–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ti4+ atom.
DOI: 10.17188/1312117
title: Materials Data on Li3CuS2 (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: 10.17188/1312118
title: Materials Data on Li6CuS4 by Materials Project

description: Li6CuS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are three shorter (2.46 Å) and two longer (2.95 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted edge-sharing SLi6Cu pentagonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1312119
title: Materials Data on LiLaNb2O7 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: 10.17188/1312120
title: Materials Data on LiAgF4 (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: 10.17188/1312121
title: Materials Data on Eu2SiO5 by Materials Project

description: Eu2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.73 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 hexagonal pyramids that share a cornercorner with one SiO5 trigonal bipyramid, edges with four equivalent EuO7 hexagonal pyramids, and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.34–2.54 Å. Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one EuO7 hexagonal pyramid, corners with two equivalent SiO5 trigonal bipyramids, and edges with two equivalent EuO7 hexagonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Eu3+ and one Si4+ atom to form distorted OEu3Si tetrahedra that share corners with eight OEu4 tetrahedra and edges with three OEu3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Eu3+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded to three Eu3+ and one Si4+ atom to form distorted OEu3Si tetrahedra that share corners with eight OEu4 tetrahedra and edges with two equivalent OEu3Si tetrahedra.