cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300783
title: Materials Data on Mn2O3 by Materials Project

description: Mn2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent MnO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn3+ atoms to form OMn4 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with two equivalent OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OMn4 tetrahedra. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and edges with four OMn4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with four OMn4 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OMn4 tetrahedra.
DOI: 10.17188/1300784
title: Materials Data on Li3Mn2CuO6 (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: 10.17188/1300785
title: Materials Data on Li4TiNi3O8 (SG:166) 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: 10.17188/1300786
title: Materials Data on Li3Mn2NiO6 (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: 10.17188/1300787
title: Materials Data on V4FeNiO12 (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: 10.17188/1300788
title: Materials Data on Li4Nb3V3(NiO8)2 (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: 10.17188/1300789
title: Materials Data on Mn3Co5O16 (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: 10.17188/1300790
title: Materials Data on Li3Fe2NiO6 (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: 10.17188/1300791
title: Materials Data on LiNi3O4 (SG:65) 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: 10.17188/1300792
title: Materials Data on MnV4CoO12 (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: 10.17188/1300793
title: Materials Data on P4H3(WO8)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: 10.17188/1300794
title: Materials Data on Li4Nb3Cr5O16 (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: 10.17188/1300796
title: Materials Data on Li4MgNi3O8 (SG:166) 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: 10.17188/1300797
title: Materials Data on Li4CrGa3O8 (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: 10.17188/1300798
title: Materials Data on Li3MnBPO7 (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: 10.17188/1300800
title: Materials Data on Li4Fe5Ni3O16 (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: 10.17188/1300801
title: Materials Data on TaFeO4 (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: 10.17188/1300802
title: Materials Data on Cd(CoO2)2 (SG:227) 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: 10.17188/1300803
title: Materials Data on Co7O12 (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: 10.17188/1300804
title: Materials Data on LiTiCrO4 (SG:74) 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: 10.17188/1300805
title: Materials Data on Li3Mn(SbO3)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: 10.17188/1300806
title: Materials Data on Mn3TeO8 (SG:166) 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: 10.17188/1300807
title: Materials Data on Li2Mn3CuO8 (SG:166) 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: 10.17188/1300808
title: Materials Data on Co3BiO8 (SG:166) 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: 10.17188/1300809
title: Materials Data on Na3FeBPO7 (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: 10.17188/1300810
title: Materials Data on Li3FeBPO7 (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: 10.17188/1300811
title: Materials Data on Li3Mn3O8 (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: 10.17188/1300813
title: Materials Data on Li2V3FeO8 (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: 10.17188/1300814
title: Materials Data on Li2VFe3O8 (SG:166) 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: 10.17188/1300815
title: Materials Data on NiSn3(PO4)4 (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: 10.17188/1300816
title: Materials Data on Sr(IO3)2 by Materials Project

description: Sr(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1300817
title: Materials Data on Na3CoBPO7 (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: 10.17188/1300818
title: Materials Data on Na3CrBPO7 (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: 10.17188/1300819
title: Materials Data on Li2Ti3MnO8 (SG:166) 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: 10.17188/1300820
title: Materials Data on LiMnFeO4 (SG:95) 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: 10.17188/1300821
title: Materials Data on Li4Ti3Co5O16 (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: 10.17188/1300824
title: Materials Data on Li2Ti3CrO8 (SG:166) 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: 10.17188/1300825
title: Materials Data on Na3CoSiBO7 (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: 10.17188/1300826
title: Materials Data on Ho3Sb5O12 by Materials Project

description: Ho3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.60 Å) Ho–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Sb3+ atom.
DOI: 10.17188/1300827
title: Materials Data on Mg2Mn3O8 (SG:160) 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: 10.17188/1300828
title: Materials Data on Li4NbCr5O12 (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: 10.17188/1300829
title: Materials Data on Ta2PbO6 by Materials Project

description: PbTa2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.46 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1300830
title: Materials Data on Lu4(B2O5)3 by Materials Project

description: Lu4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Lu3+ and two equivalent B3+ atoms.
DOI: 10.17188/1300831
title: Materials Data on Na2BiBPO7 by Materials Project

description: Na2BBiPO7 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 2.32–2.71 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 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 B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi5+, and one P4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Bi5+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Bi5+, and one P4+ atom.