cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305052
title: Materials Data on LiFeF3 (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: 10.17188/1305054
title: Materials Data on LiFeF3 (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: 10.17188/1305055
title: Materials Data on Sn2N2O by Materials Project

description: Sn2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Sn–N bond lengths are 2.11 Å. In the second Sn4+ site, Sn4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SnN3O3 octahedra that share corners with three equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.20 Å. All Sn–O bond lengths are 2.13 Å. In the third Sn4+ site, Sn4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN3O3 octahedra. All Sn–N bond lengths are 2.22 Å. Both Sn–O bond lengths are 2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four SnN4 tetrahedra and edges with six SnN3O3 octahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Sn–N bond lengths. Both Sn–O bond lengths are 2.12 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.10 Å) and three longer (2.13 Å) Sn–N bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent SnN4 tetrahedra and edges with six equivalent SnN4O2 octahedra. All Sn–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the second N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1305056
title: Materials Data on Li2Mn3FeO8 by Materials Project

description: Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.19 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom.
DOI: 10.17188/1305057
title: Materials Data on Na2SbAu by Materials Project

description: Na2AuSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent Sb3- atoms. Both Na–Au bond lengths are 3.40 Å. There are a spread of Na–Sb bond distances ranging from 3.18–3.42 Å. Au1+ is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 10-coordinate geometry to eight equivalent Na1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1305062
title: Materials Data on Li4Ti3V2Sn3O16 (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: 10.17188/1305063
title: Materials Data on DyHO2 by Materials Project

description: DyOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Dy–O bond distances ranging from 2.23–2.41 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Dy3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one H1+ atom to form distorted corner-sharing ODy3H tetrahedra.
DOI: 10.17188/1305064
title: Materials Data on Na6Ti2O7 by Materials Project

description: Na6Ti2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TiO4 tetrahedra, edges with two equivalent TiO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent TiO4 tetrahedra and edges with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.35 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1305065
title: Materials Data on LiFe4OF7 (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: 10.17188/1305066
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: 10.17188/1305067
title: Materials Data on Na5Co2As(CO4)4 (SG:15) 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: 10.17188/1305069
title: Materials Data on Na3NiO2 (SG:92) 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: 10.6084/m9.figshare.13663946.v1
title: SIQ Data Resources

description: reference data for software infrastructure
DOI: 10.17188/1305070
title: Materials Data on Mn8O13F3 (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: 10.17188/1305071
title: Materials Data on V6O7F5 (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: 10.17188/1305072
title: Materials Data on Na2NiO3 (SG:15) 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: 10.17188/1305073
title: Materials Data on MnVP2(O4F)2 (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: 10.17188/1305074
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1305075
title: Materials Data on Li4Mn5Fe(PO4)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: 10.17188/1305076
title: Materials Data on Li2FeF6 by Materials Project

description: Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the third Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Fe–F bond distances ranging from 1.87–1.95 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share edges with six LiF6 octahedra. There is four shorter (1.85 Å) and two longer (1.86 Å) Fe–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the third F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fifth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the seventh F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the eighth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom.
DOI: 10.17188/1305077
title: Materials Data on Li3Fe2F7 by Materials Project

description: Li3Fe2F7 is beta indium sulfide-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 in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.13 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–F bond distances ranging from 1.97–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra.
DOI: 10.17188/1305078
title: Materials Data on LiFe2F7 by Materials Project

description: LiFe2F7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiFe2F7 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is three shorter (1.96 Å) and one longer (1.98 Å) Li–F bond length. Fe3+ is bonded to six F1- atoms to form a mixture of distorted edge and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1305079
title: Materials Data on Li2VF4 by Materials Project

description: Li2VF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V2+ atom.