cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305168
title: Materials Data on TiFe3Sn2(PO4)6 by Materials Project

description: TiFe3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.56 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.37 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.
DOI: 10.17188/1305169
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with six equivalent FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Li–F bond distances ranging from 2.02–2.05 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF5 square pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1305170
title: Materials Data on Ta2H15N6Cl7 by Materials Project

description: Ta2H3(NCl2)3NH4N2H8Cl crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonium molecules; four N2H8Cl clusters; and two Ta2H3(NCl2)3 ribbons oriented in the (0, 0, 1) direction. In each N2H8Cl cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.08 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.99 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In each Ta2H3(NCl2)3 ribbon, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two equivalent Cl1- atoms to form corner-sharing TaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (2.07 Å) and two longer (2.08 Å) Ta–N bond lengths. Both Ta–Cl bond lengths are 2.43 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four Cl1- atoms to form distorted corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.45 Å) and two longer (2.52 Å) Ta–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1305171
title: Materials Data on LiVF4 by Materials Project

description: LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 2.00–2.11 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–F bond distances ranging from 1.92–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V3+ atom.
DOI: 10.17188/1305172
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom.
DOI: 10.17188/1305174
title: Materials Data on V5O12 by Materials Project

description: V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the second V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the third V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.26 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of V–O bond distances ranging from 1.76–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.
DOI: 10.17188/1305175
title: Materials Data on Na7NbO6 by Materials Project

description: Na7NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.04–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom.
DOI: 10.17188/1305176
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent FeF4 tetrahedra, and an edgeedge with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent FeF4 tetrahedra, and edges with two equivalent LiF6 octahedra. There are two shorter (1.99 Å) and four longer (2.21 Å) Li–F bond lengths. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (1.94 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.
DOI: 10.17188/1305178
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 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 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.48 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.48 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.
DOI: 10.17188/1305179
title: Materials Data on Li5V6O5F19 (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: 10.17188/1305180
title: Materials Data on NaLi2V3O9 (SG:5) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305181
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: 10.17188/1305185
title: Materials Data on Li10Mn3Cr3(FeO8)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: 10.17188/1305186
title: Materials Data on V2O3F (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: 10.17188/1305187
title: Materials Data on LiMnCo3O8 (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: 10.17188/1305188
title: Materials Data on Li2MnCo3O8 (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: 10.17188/1305189
title: Materials Data on CoOF (SG:10) 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: 10.17188/1305190
title: Materials Data on Fe2O2F3 (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: 10.17188/1305191
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1305192
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305193
title: Materials Data on Sb2(SO4)3 by Materials Project

description: Sb2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.76 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.41 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom.
DOI: 10.17188/1305194
title: Materials Data on LiV2OF5 (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