cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293619
title: Materials Data on KMn2O4 by Materials Project

description: KMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.76 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.50+ atoms.
DOI: 10.17188/1293620
title: Materials Data on Li3Ni2(CO3)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: 10.17188/1293621
title: Materials Data on LiP3W2O13 (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: 10.17188/1293622
title: Materials Data on LiVPO5 (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: 10.17188/1293623
title: Materials Data on LiVPO5 (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: 10.17188/1293624
title: Materials Data on Mn(SbO3)2 by Materials Project

description: MnSb2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.13–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1293625
title: Materials Data on Co(IO3)2 (SG:143) 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: 10.17188/1293626
title: Materials Data on LiP3W2O13 (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: 10.17188/1293627
title: Materials Data on LiMn(CO3)2 by Materials Project

description: LiMn(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.61 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, 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. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C4+ site, 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Mn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom.
DOI: 10.17188/1293628
title: Materials Data on Li3P2WO8 (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: 10.17188/1293629
title: Materials Data on Mn2VO4 by Materials Project

description: VMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.93 Å) and three longer (1.96 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are one shorter (2.02 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V4+ and three Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V4+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn2+ atoms.
DOI: 10.17188/1293630
title: Materials Data on Li2V5(PO4)4 by Materials Project

description: Li2V5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.73 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one PO4 tetrahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.12–2.27 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.17–2.24 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one V2+ and one P5+ atom.
DOI: 10.17188/1293631
title: Materials Data on LiV2(CO4)2 (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: 10.17188/1293632
title: Materials Data on LiVP2O7 (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: 10.17188/1293633
title: Materials Data on Li2V(PO3)4 (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: 10.17188/1293634
title: Materials Data on LiV(PO3)4 (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: 10.17188/1293635
title: Materials Data on LiCoSiO4 (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: 10.17188/1293636
title: Materials Data on LiV2(CO3)4 by Materials Project

description: LiV2(CO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one C4+ atom.
DOI: 10.17188/1293637
title: Materials Data on Li2V(PO4)2 by Materials Project

description: Li2VOP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.27 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.
DOI: 10.17188/1293638
title: Materials Data on LiMn2(CO3)4 by Materials Project

description: LiMn2(CO3)4 crystallizes in the triclinic P1 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 1.92–2.48 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.47 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom.
DOI: 10.17188/1293639
title: Materials Data on Li2P2WO8 (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: 10.17188/1293640
title: Materials Data on LiVP2O7 (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: 10.17188/1293641
title: Materials Data on LiCoSiO4 (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: 10.17188/1293642
title: Materials Data on LiV(PO3)3 (SG:188) 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: 10.17188/1293643
title: Materials Data on Li3V2(CO5)2 (SG:26) 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: 10.17188/1293644
title: Materials Data on LiP2WO7 (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: 10.17188/1293645
title: Materials Data on LiV(CO3)2 by Materials Project

description: LiV(CO3)2 crystallizes in the monoclinic P2_1 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 1.97–2.45 Å. V3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one V3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
DOI: 10.17188/1293646
title: Materials Data on LiV2(CO3)4 (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