cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297623
title: Materials Data on Li6Mn2O5F2 (SG:7) 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: 10.17188/1297624
title: Materials Data on Ni9S10 by Materials Project

description: Ni9S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+2.22+ sites. In the first Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ni–S bond distances ranging from 2.27–2.50 Å. In the second Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–S bond distances ranging from 2.29–2.49 Å. In the third Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ni–S bond distances ranging from 2.26–2.47 Å. In the fourth Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ni–S bond distances ranging from 2.31–2.37 Å. In the fifth Ni+2.22+ site, Ni+2.22+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.44 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+2.22+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.22+ atoms.
DOI: 10.17188/1297625
title: Materials Data on LiNi2(PO4)2 (SG:29) 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: 10.17188/1297626
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 3.14 Å. There are one shorter (2.41 Å) and one longer (2.57 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.68 Å) and one longer (2.74 Å) Li–Sb bond lengths. The Li–S bond length is 2.34 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Li–Sb bond lengths. The Li–S bond length is 2.35 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.03 Å. The Li–S bond length is 2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.61 Å) and one longer (2.63 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.97 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.60 Å) and one longer (2.61 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–2.99 Å. The Li–S bond length is 2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.39 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.68 Å. There are one shorter (2.35 Å) and one longer (2.43 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.
DOI: 10.17188/1297627
title: Materials Data on LiVSiO4 (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: 10.17188/1297628
title: Materials Data on Li2FeP2HO8 (SG:4) 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: 10.17188/1297629
title: Materials Data on LiVSiO4 (SG:148) 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: 10.17188/1297630
title: Materials Data on Ta2MnO6 (SG:13) 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: 10.17188/1297631
title: Materials Data on Li4MnFe3(PO4)4 (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: 10.17188/1297632
title: Materials Data on Li2V2SiGeO10 (SG:49) 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: 10.17188/1297633
title: Materials Data on Li3Cu2SbO6 by Materials Project

description: Li3Cu2SbO6 crystallizes in the monoclinic C2/c 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 two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.11 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1297634
title: Materials Data on P4WO13 (SG:19) 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: 10.17188/1297635
title: Materials Data on Li6ScFe5(SiO3)12 (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: 10.17188/1297636
title: Materials Data on VPO5 (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: 10.17188/1297637
title: Materials Data on Li2ZrFe(PO4)3 (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: 10.17188/1297662
title: Materials Data on Li2V2Si2O9 (SG:60) 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: 10.17188/1297666
title: Materials Data on Gd3AsO7 by Materials Project

description: Gd3AsO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.57 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.89 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two AsO6 octahedra, edges with two AsO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Gd–O bond distances ranging from 2.22–2.46 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of As–O bond distances ranging from 1.85–1.98 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two As5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1297667
title: Materials Data on Li9Sb3S by Materials Project

description: Li9Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.78–3.02 Å. The Li–S bond length is 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of Li–Sb bond distances ranging from 2.78–3.29 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.83–3.04 Å. The Li–S bond length is 2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.14 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.93 Å. The Li–S bond length is 2.48 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.77 Å) and one longer (3.01 Å) Li–Sb bond lengths. The Li–S bond length is 2.45 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.73–3.03 Å. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.73 Å) and one longer (2.80 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to eight Li1+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1297668
title: Materials Data on Na2ScPCO7 by Materials Project

description: Na2ScCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sc3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1297669
title: Materials Data on Na2InPCO7 by Materials Project

description: Na2InCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.74 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one In3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one In3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In3+, and one P5+ atom.
DOI: 10.17188/1297670
title: Materials Data on Na2SmPCO7 by Materials Project

description: Na2SmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.72 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent SmO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.33–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SmO7 hexagonal pyramids and an edgeedge with one SmO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Sm3+, and one C4+ atom to form distorted corner-sharing ONa2SmC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Sm3+, and one P5+ atom to form distorted corner-sharing ONa2SmP tetrahedra.
DOI: 10.17188/1297671
title: Materials Data on Li6SbS2 by Materials Project

description: Li6SbS2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.83 Å. Both Li–S bond lengths are 2.48 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. Sb2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.