cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305802
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. Both Co–F bond lengths are 2.05 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.77 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 2.05 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.79–1.91 Å. The Co–F bond length is 1.96 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. The Co–F bond length is 1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1305804
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.10–2.24 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1305806
title: Materials Data on Mn2(SO4)3 by Materials Project

description: Mn2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Mn–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one S+3.33+ atom.
DOI: 10.17188/1305807
title: Materials Data on Fe5(OF4)2 by Materials Project

description: Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.21 Å) and two longer (2.24 Å) Fe–F bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms.
DOI: 10.17188/1305909
title: Materials Data on LiFe2F5 (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: 10.17188/1305911
title: Materials Data on Mn3O5F by Materials Project

description: Mn3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. The Mn–F bond length is 2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.11 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.88 Å) and four longer (1.94 Å) Mn–O bond length. The Mn–F bond length is 2.04 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is four shorter (1.94 Å) and two longer (2.00 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1305914
title: Materials Data on CoOF by Materials Project

description: CoOF is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. There is one shorter (1.92 Å) and two longer (1.98 Å) Co–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1305915
title: Materials Data on InP2H6NO8 by Materials Project

description: InP2(HO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one InP2(HO4)2 framework. In the InP2(HO4)2 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.29 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1305916
title: Materials Data on In3NO3 by Materials Project

description: In3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. All In–O bond lengths are 2.29 Å. In the second In3+ site, In3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. The In–N bond length is 2.13 Å. All In–O bond lengths are 2.15 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six equivalent InN2O4 octahedra. All In–O bond lengths are 2.22 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.
DOI: 10.17188/1305921
title: Materials Data on LiNi2(SO4)3 by Materials Project

description: LiNi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.57 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni+2.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one S6+ atom.
DOI: 10.17188/1305923
title: Materials Data on Li8MnFe7(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: 10.17188/1305924
title: Materials Data on Fe5(OF4)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305925
title: Materials Data on Li2Mn3(PO4)3 by Materials Project

description: Li2Mn3(PO4)3 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.56 Å) Li–O bond lengths. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.33 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom.
DOI: 10.17188/1305929
title: Materials Data on Fe10O11F9 (SG:38) 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: 10.17188/1305930
title: Materials Data on LiFe2OF3 (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: 10.17188/1305931
title: Materials Data on BaCe2O4 by Materials Project

description: BaCe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.34–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ce3+ atoms to form edge-sharing OBa2Ce3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ce3+ atoms.