cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291775
title: Materials Data on LiCu4(PO4)3 by Materials Project

description: LiCu4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.48 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.49 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.
DOI: 10.17188/1291776
title: Materials Data on Na8TiO6 by Materials Project

description: Na8TiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.32 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.37 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four NaO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with seven NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with seven NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with eight NaO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with two equivalent ONa3Ti tetrahedra and corners with two equivalent ONa4Ti trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one Ti4+ atom to form distorted corner-sharing ONa3Ti tetrahedra. In the sixth O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with two equivalent ONa3Ti tetrahedra and corners with two equivalent ONa4Ti trigonal bipyramids.
DOI: 10.17188/1291777
title: Materials Data on LiCu3P3O11 by Materials Project

description: LiCu3P3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.55 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.71 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.06 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1291778
title: Materials Data on RbPH3O4F by Materials Project

description: RbPH3O4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, six O2-, and three equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. There are a spread of Rb–F bond distances ranging from 2.85–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one H1+ atom.
DOI: 10.17188/1291781
title: Materials Data on Li2AgF4 by Materials Project

description: Li2AgF4 is Corundum-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.14 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. All Ag–F bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. All Ag–F bond lengths are 2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom.
DOI: 10.17188/1291782
title: Materials Data on Sc2V2O7 by Materials Project

description: Sc2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent VO5 trigonal bipyramids, edges with three equivalent ScO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent ScO6 pentagonal pyramids, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent ScO6 pentagonal pyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.79–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one V4+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent V4+ atoms to form distorted edge-sharing OSc2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.
DOI: 10.17188/1291783
title: Materials Data on Li2FeBO4 (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: 10.17188/1291784
title: Materials Data on Ca2WO5 by Materials Project

description: Ca2WO5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.03 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.
DOI: 10.17188/1291785
title: Materials Data on MnBO3 by Materials Project

description: MnBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.08 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one B3+ atom.
DOI: 10.17188/1291786
title: Materials Data on Li2CrSn(PO4)2 (SG:11) 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: 10.17188/1291787
title: Materials Data on Li3FeB4O9 (SG:11) 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: 10.17188/1291788
title: Materials Data on Li2FeBO4 (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: 10.17188/1291789
title: Materials Data on ZrCoO3 by Materials Project

description: ZrO2(CoO) is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form distorted ZrO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent ZrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.06 Å) and three longer (2.23 Å) Zr–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent ZrO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.11 Å) and three longer (2.22 Å) Co–O bond lengths. O2- is bonded to two equivalent Zr4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OZr2Co2 trigonal pyramids.
DOI: 10.17188/1291790
title: Materials Data on V2Ge2O7 (SG:15) 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: 10.17188/1291791
title: Materials Data on MnCd6O8 (SG:225) 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: 10.17188/1291792
title: Materials Data on VAsO4 (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: 10.17188/1291793
title: Materials Data on Na5LiCo2P2(CO7)2 (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: 10.17188/1291794
title: Materials Data on LiVPO4 (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: 10.17188/1291795
title: Materials Data on Li2CoBO4 (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: 10.17188/1291796
title: Materials Data on LiFeB2O5 (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: 10.17188/1291797
title: Materials Data on VIO4 (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: 10.17188/1291798
title: Materials Data on Li2VNi(PO4)2 (SG:11) 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: 10.17188/1291799
title: Materials Data on LiNiBO3 (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: 10.17188/1291800
title: Materials Data on Li3Fe(BO2)5 (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: 10.17188/1291801
title: Materials Data on LiFe(Si2O5)2 (SG:130) 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: 10.17188/1291802
title: Materials Data on Li3CrB4O9 (SG:11) 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: 10.17188/1291803
title: Materials Data on TiV2O7 (SG:205) 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: 10.17188/1291804
title: Materials Data on Li2MnNb3O8 (SG:186) 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: 10.17188/1291805
title: Materials Data on TiNi(PO4)2 (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