cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308605
title: Materials Data on Li2Mn3(SiO4)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: 10.17188/1308606
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1308607
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1308608
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1308609
title: Materials Data on Li5Mn6(BO3)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: 10.17188/1308610
title: Materials Data on Li3Mn4(P2O7)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: 10.17188/1308611
title: Materials Data on Na2CoO3 (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: 10.17188/1308612
title: Materials Data on LiMn2(BO3)2 (SG:9) 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: 10.17188/1308613
title: Materials Data on Fe4S5 by Materials Project

description: Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.18 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms.
DOI: 10.17188/1308614
title: Materials Data on Mn6O7F5 (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: 10.17188/1308616
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1308617
title: Materials Data on LiFe2(BO3)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: 10.17188/1308618
title: Materials Data on Li11V6O5F19 (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: 10.17188/1308620
title: Materials Data on LiFe2(BO3)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: 10.17188/1308622
title: Materials Data on Mn6O5F7 (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: 10.17188/1308624
title: Materials Data on Li5Mn4(P2O7)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: 10.17188/1308625
title: Materials Data on Li2FeP2O7 (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: 10.17188/1308626
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1308627
title: Materials Data on LiMnP2O7 (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: 10.17188/1308628
title: Materials Data on Li3Co4SbO8 (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: 10.17188/1308629
title: Materials Data on Li3Fe8(BO3)8 (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: 10.17188/1308630
title: Materials Data on Li7Mn4(P2O7)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: 10.17188/1308631
title: Materials Data on H2 by Materials Project

description: H2 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.
DOI: 10.17188/1308632
title: Materials Data on Li3SbS4 by Materials Project

description: Li3SbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent SbS4 tetrahedra. All Li–S bond lengths are 2.58 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.35 Å. S2- is bonded to three equivalent Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb trigonal pyramids.
DOI: 10.17188/1308633
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 is Rutile-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are four shorter (3.28 Å) and two longer (3.34 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1308634
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.41–3.50 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent SrI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.03–3.13 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1308635
title: Materials Data on Na8SnO6 by Materials Project

description: Na8SnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.48 Å) and three longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with six equivalent NaO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with three equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Na–O bond distances ranging from 2.25–2.49 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with twelve equivalent NaO4 tetrahedra and edges with six equivalent NaO4 tetrahedra. All Sn–O bond lengths are 2.20 Å. O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.
DOI: 10.17188/1308636
title: Materials Data on HfNbO4 by Materials Project

description: HfNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.13–2.35 Å. Nb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Nb4+ atom.
DOI: 10.17188/1308637
title: Materials Data on Dy2H16S3O20 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: 10.17188/1308639
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. There are four shorter (3.43 Å) and four longer (3.53 Å) Sr–I bond lengths. Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.03 Å. I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1308640
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 2.08 Å. There are two shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.24 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1308641
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.24 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (2.04 Å) and two longer (2.12 Å) Fe–F bond lengths. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Fe–O bond lengths are 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1308643
title: Materials Data on Sm2V2O7 (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: 10.17188/1308644
title: Materials Data on LiCuSbO4 by Materials Project

description: LiCuSbO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.42 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two equivalent Sb5+ atoms.