cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305234
title: Materials Data on CCl4 by Materials Project

description: CCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two carbon tetrachloride molecules. C4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All C–Cl bond lengths are 1.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1305235
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 two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with three equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with three equivalent LiF5 square pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids.
DOI: 10.17188/1305236
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 four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of Li–F bond distances ranging from 1.86–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There is two shorter (1.87 Å) and two longer (2.02 Å) Li–F bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form distorted edge-sharing FLiFe3 tetrahedra. 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms.
DOI: 10.17188/1305237
title: Materials Data on Li3V5O12 by Materials Project

description: Li3V5O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the second 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 2.04–2.57 Å. In the third 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 2.02–2.71 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the second V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of V–O bond distances ranging from 1.76–1.87 Å. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V+4.20+ atom. In the third O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.20+ atoms.
DOI: 10.17188/1305238
title: Materials Data on LiVF3 by Materials Project

description: LiVF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five VF6 octahedra. There are two shorter (2.07 Å) and four longer (2.19 Å) V–F bond lengths. In the second V2+ site, V2+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with four equivalent LiF4 tetrahedra, edges with three equivalent VF6 octahedra, and edges with two equivalent LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 2.07–2.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three V2+ atoms to form a mixture of distorted edge and corner-sharing FLiV3 tetrahedra. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V2+ atom.
DOI: 10.17188/1305239
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 in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.61 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three FeF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–F bond distances ranging from 1.86–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 1.89–1.99 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. 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 T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1305240
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with four equivalent FeF5 tetrahedra, an edgeedge with one LiF5 square pyramid, and an edgeedge with one FeF5 tetrahedra. There are a spread of Li–F bond distances ranging from 1.91–2.16 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 tetrahedra that share corners with four equivalent LiF5 square pyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one FeF5 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. 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 T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305241
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–F bond distances ranging from 1.85–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305242
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 crystallizes in the monoclinic P2_1/c 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 tetrahedra that share corners with three equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with seven LiF4 tetrahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of V–F bond distances ranging from 1.90–2.11 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom.
DOI: 10.17188/1305243
title: Materials Data on Li3VF6 by Materials Project

description: Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share edges with three equivalent VF6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Li–F bond lengths. In the third 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 1.95–2.41 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom.
DOI: 10.17188/1305244
title: Materials Data on Li2NbV3O8 by Materials Project

description: Li2NbV3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There is one shorter (1.80 Å) and three longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent VO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.99 Å) and three longer (2.10 Å) Nb–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V3+ atoms to form distorted OLiNbV2 tetrahedra that share corners with four OLiNbV2 tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLiNbV2 tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form distorted OLiV3 tetrahedra that share corners with six equivalent OLiNbV2 tetrahedra and corners with three equivalent OLiV3 trigonal pyramids.
DOI: 10.17188/1305245
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the tetragonal I4_1/a 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 LiF6 octahedra and corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–F bond distances ranging from 1.82–1.93 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Li–F bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form corner-sharing LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Li–F bond lengths are 1.89 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.16–2.68 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the third Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.42 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
DOI: 10.17188/1305246
title: Materials Data on LiFe2F5 by Materials Project

description: LiFe2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.58 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and three equivalent Fe2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.