cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307045
title: Materials Data on LiMnPH2O5 by Materials Project

description: LiMnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent MnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1307046
title: Materials Data on Fe6O7F5 by Materials Project

description: Fe6O7F5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. There are one shorter (2.08 Å) and two longer (2.13 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Fe–O bond lengths are 1.92 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.14 Å) and one longer (2.32 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1307047
title: Materials Data on LiCr(PO4)2 by Materials Project

description: LiCr(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.37 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–2.07 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 three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom.
DOI: 10.17188/1307048
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 distorted FeO2F4 octahedra that share corners with six FeO2F4 octahedra, a cornercorner with one FeO3F2 square pyramid, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.84 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.31 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 six FeO2F4 octahedra, corners with two equivalent FeO3F2 square pyramids, and edges with two equivalent FeO3F2 square pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.09–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and two F1- atoms to form distorted FeO3F2 square pyramids that share corners with four FeO2F4 octahedra, corners with two equivalent FeO3F2 square pyramids, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Fe–F bond lengths. In the fourth 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 six FeO2F4 octahedra, a cornercorner with one FeO3F2 square pyramid, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is one shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.06 Å. 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 distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted 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 distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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: 10.17188/1307050
title: Materials Data on Li8CrO6 by Materials Project

description: Li8CrO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one CrO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.07 Å) Li–O bond lengths. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.79 Å) and one longer (1.85 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.
DOI: 10.17188/1307052
title: Materials Data on Fe3OF5 by Materials Project

description: Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.19 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.
DOI: 10.17188/1307054
title: Materials Data on LiCr3P3(HO6)2 (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: 10.17188/1307055
title: Materials Data on Li2MnFe(BO3)2 by Materials Project

description: Li2MnFe(BO3)2 crystallizes in the triclinic P-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 two equivalent MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.40 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.48 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted OLi2FeB trigonal pyramids that share corners with five OLiMn2B tetrahedra and an edgeedge with one OLi2FeB trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share corners with three equivalent OLi2FeB trigonal pyramids and an edgeedge with one OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent OLi2FeB trigonal pyramids and an edgeedge with one OLiMn2B tetrahedra.
DOI: 10.17188/1307057
title: Materials Data on CrB3(HO3)3 (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: 10.17188/1307058
title: Materials Data on Li4Cr7(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: 10.17188/1307059
title: Materials Data on Mn6O7F5 (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: 10.17188/1307060
title: Materials Data on LiVP4(H2O3)6 (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: 10.17188/1307061
title: Materials Data on Ta2Zn4O9 by Materials Project

description: Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Zn2+ atoms.
DOI: 10.17188/1307062
title: Materials Data on Mn12O5F19 (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: 10.17188/1307063
title: Materials Data on Fe5O7F3 by Materials Project

description: Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. Both Fe–F bond lengths are 2.12 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Fe–F bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.