cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306779
title: Materials Data on Li4Ti3V3(SnO8)2 (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: 10.17188/1306780
title: Materials Data on LiMn4(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: 10.17188/1306781
title: Materials Data on Na2CoO3 (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: 10.17188/1306782
title: Materials Data on Fe3(O2F)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: 10.17188/1306783
title: Materials Data on Li4Co4(OF3)3 (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: 10.17188/1306784
title: Materials Data on TbNbO4 by Materials Project

description: TbNbO4 is Zircon-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Tb–O bond lengths. Nb5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. All Nb–O bond lengths are 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom.
DOI: 10.17188/1306785
title: Materials Data on Fe3(O2F)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: 10.17188/1306786
title: Materials Data on LiMnCSO7 (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: 10.17188/1306787
title: Materials Data on Mn4O7F (SG:9) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306788
title: Materials Data on LiMn2Si2O7 (SG:9) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1306789
title: Materials Data on Mn2O3F (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: 10.17188/1306790
title: Materials Data on Na2FePCO7 (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: 10.17188/1306791
title: Materials Data on Fe3(O2F)2 (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: 10.17188/1306792
title: Materials Data on Li2CoOF3 (SG:76) 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: 10.17188/1306794
title: Materials Data on LiCoOF2 (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: 10.17188/1306795
title: Materials Data on Fe3(O2F)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: 10.17188/1306796
title: Materials Data on Li8WO6 (SG:148) 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: 10.17188/1306797
title: Materials Data on Li4FeO3F (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: 10.17188/1306798
title: Materials Data on Ni3OF5 (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: 10.17188/1306799
title: Materials Data on LuTa7O19 by Materials Project

description: LuTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.37 Å) and two longer (2.62 Å) Lu–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.45 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three equivalent Ta5+ atoms.
DOI: 10.17188/1306805
title: Materials Data on Fe5O7F3 (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: 10.17188/1306806
title: Materials Data on Li8Mn(O2F)2 by Materials Project

description: Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 17–52°. There is one shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are two shorter (1.93 Å) and one longer (2.10 Å) Li–O bond lengths. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. The Li–F bond length is 2.03 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. The Li–F bond length is 2.51 Å. Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.13 Å) and two longer (2.25 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. F1- is bonded in a 4-coordinate geometry to five Li1+ and one Mn2+ atom.
DOI: 10.17188/1306807
title: Materials Data on LiMnSiO4 by Materials Project

description: Li1MnSiO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.66 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom.
DOI: 10.17188/1306808
title: Materials Data on Li3MnSi2O7 by Materials Project

description: Li3MnSi2O7 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are one shorter (2.03 Å) and four longer (2.16 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra.
DOI: 10.17188/1306809
title: Materials Data on Li4Cr3(FeO4)3 (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: 10.17188/1306810
title: Materials Data on Fe3(O2F)2 (SG:58) 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: 10.17188/1306811
title: Materials Data on V6O5F19 by Materials Project

description: (VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. In the second V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.13 Å. There are a spread of V–F bond distances ranging from 1.77–2.04 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.15 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.38 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms.
DOI: 10.17188/1306812
title: Materials Data on Fe3(O2F)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: 10.17188/1306813
title: Materials Data on LiMnP3(HO5)2 by Materials Project

description: LiMnP3(HO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.88 Å) and one longer (2.61 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. There are three 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 MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom.
DOI: 10.17188/1306815
title: Materials Data on Fe3(OF2)2 by Materials Project

description: Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There is one shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. There are two shorter (2.10 Å) and two longer (2.11 Å) Fe–F bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.00 Å) and four longer (2.11 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.