cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305080
title: Materials Data on Li4V5SnO12 by Materials Project

description: Li4V5SnO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) V–O bond lengths. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent SnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (2.01 Å) and four longer (2.10 Å) V–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with six equivalent VO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+3.60+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLi2V2Sn trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.60+ and one Sn2+ atom.
DOI: 10.17188/1305083
title: Materials Data on LiNbCoO4 by Materials Project

description: LiNbCoO4 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 CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Co trigonal pyramids.
DOI: 10.17188/1305084
title: Materials Data on LiVF6 by Materials Project

description: LiVF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiVF6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.33 Å. V5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.75–1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1305091
title: Materials Data on V5FeO12 by Materials Project

description: V5FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the third V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.40+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms.
DOI: 10.17188/1305092
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–78°. There is one shorter (1.84 Å) and three longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three equivalent FeF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.51 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with five LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.99–2.33 Å. In the second Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.95–2.27 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra.
DOI: 10.17188/1305093
title: Materials Data on Li3FeF6 by Materials Project

description: Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.
DOI: 10.17188/1305094
title: Materials Data on MnPO4 by Materials Project

description: MnPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one P5+ atom.
DOI: 10.17188/1305097
title: Materials Data on Li2FeF6 by Materials Project

description: Li2FeF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.81 Å) and four longer (1.92 Å) Fe–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Li and one Fe atom.
DOI: 10.17188/1305099
title: Materials Data on Li3P3(WO6)2 by Materials Project

description: Li3P3(WO6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two WO6 octahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (2.17 Å) and three longer (2.18 Å) W–O bond lengths. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are three shorter (2.13 Å) and three longer (2.20 Å) W–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and corners with four equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one W3+, and one P5+ atom to form distorted corner-sharing OLi2PW tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom.
DOI: 10.17188/1305100
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with three equivalent LiF6 octahedra, and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–F bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.90 Å) and two longer (1.92 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with three equivalent FeF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–F bond distances ranging from 1.95–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe tetrahedra that share corners with three equivalent FLi2Fe3 square pyramids, corners with six equivalent FLi3Fe tetrahedra, edges with two equivalent FLi2Fe3 square pyramids, and an edgeedge with one FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and three equivalent Fe2+ atoms to form FLi2Fe3 square pyramids that share corners with six equivalent FLi3Fe tetrahedra, edges with four equivalent FLi2Fe3 square pyramids, and edges with four equivalent FLi3Fe tetrahedra.
DOI: 10.17188/1305101
title: Materials Data on VO2 by Materials Project

description: VO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.
DOI: 10.17188/1305102
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 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 to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with six equivalent LiF5 trigonal bipyramids, and edges with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–F bond distances ranging from 1.85–2.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF5 trigonal bipyramids and edges with six equivalent FeF7 pentagonal bipyramids. There are four shorter (2.10 Å) and two longer (2.11 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with three LiF5 trigonal bipyramids, edges with three equivalent FeF6 octahedra, edges with three equivalent FeF7 pentagonal bipyramids, and edges with three LiF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.17–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra. In the fourth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Li1+ atoms.
DOI: 10.17188/1305103
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the orthorhombic Pna2_1 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 distorted LiF4 trigonal pyramids that share corners with five equivalent FeF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–79°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.70 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with five equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted corner-sharing FLi3Fe tetrahedra.
DOI: 10.17188/1305104
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and edges with three LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There is two shorter (1.84 Å) and two longer (1.86 Å) Fe–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.
DOI: 10.17188/1305105
title: Materials Data on Li5Mn8(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