cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292661
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292662
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292664
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292665
title: Materials Data on Li3Fe3(PO4)4 (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: 10.17188/1292666
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292667
title: Materials Data on Li8V3P8O29 (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: 10.17188/1292668
title: Materials Data on Li2Cr3O6 (SG:70) 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: 10.17188/1292669
title: Materials Data on LiFe(PO3)4 (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: 10.17188/1292670
title: Materials Data on Li2Ti3VO8 (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: 10.17188/1292671
title: Materials Data on Li2FeP2O7 (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: 10.17188/1292672
title: Materials Data on LiFe(PO3)3 (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: 10.17188/1292673
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.02 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1292674
title: Materials Data on NaMn(HO)3 (SG:106) 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: 10.17188/1292675
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292676
title: Materials Data on LiFeP2O7 (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: 10.17188/1292677
title: Materials Data on LiFe(PO3)3 (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: 10.17188/1292678
title: Materials Data on Li2Fe(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: 10.17188/1292679
title: Materials Data on LiFe(PO3)4 by Materials Project

description: LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two O2- atoms. Both Li–O bond lengths are 1.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1292680
title: Materials Data on Y3ReB7 by Materials Project

description: Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.66–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are four shorter (2.65 Å) and six longer (2.70 Å) Y–B bond lengths. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.36 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 2-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.91 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B+2.14- atoms. Both B–B bond lengths are 1.86 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Y3+ and three B+2.14- atoms. Both B–B bond lengths are 2.02 Å.
DOI: 10.17188/1292682
title: Materials Data on CaH8(NO5)2 by Materials Project

description: CaH8(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaH8(NO5)2 sheet oriented in the (-1, 0, 2) direction. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one N5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1292684
title: Materials Data on SrNiO3 by Materials Project

description: SrNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.94 Å) and three longer (1.95 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1292685
title: Materials Data on Li2CrNiO4 by Materials Project

description: Li2CrNiO4 is alpha Po-derived structured and 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 six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.12–2.18 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is two shorter (1.97 Å) and four longer (1.99 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr4+, and one Ni2+ atom to form OLi3Cr2Ni octahedra that share corners with six equivalent OLi3Cr2Ni octahedra and edges with twelve OLi3CrNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1292689
title: Materials Data on Mn3CrCo2(PO4)6 (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
DOI: 10.17188/1292690
title: Materials Data on Li7(NiO2)12 (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: 10.17188/1292693
title: Materials Data on Li3Mn3O8 (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: 10.17188/1292695
title: Materials Data on Li4Ti2Mn3Nb3O16 (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: 10.17188/1292696
title: Materials Data on Li4Fe7(PO4)6 (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: 10.17188/1292698
title: Materials Data on LiFe(PO3)4 (SG:20) 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: 10.17188/1292699
title: Materials Data on Li2Cr2Si2O9 (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: 10.17188/1292700
title: Materials Data on Li4Fe7(PO4)6 (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: 10.17188/1292702
title: Materials Data on LiMn3Al2(HO2)6 (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: 10.17188/1292703
title: Materials Data on LiFe4(PO4)3 (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: 10.17188/1292704
title: Materials Data on Li5Cr5O12 (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