cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305323
title: Materials Data on Li3VF5 by Materials Project

description: Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 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 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.
DOI: 10.17188/1305326
title: Materials Data on Ti3NiSn2(PO4)6 by Materials Project

description: Ti3NiSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, 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 (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Ni–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.66 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 NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305327
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.54 Å. In the third 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 1.98–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.72 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Fe–F bond distances ranging from 1.85–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1305329
title: Materials Data on LiVF3 by Materials Project

description: LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn 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 1.91–2.48 Å. V2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–F bond distances ranging from 2.12–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids.
DOI: 10.17188/1305330
title: Materials Data on LiVF3 by Materials Project

description: LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna 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 1.91–2.45 Å. V2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of V–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V2+ atoms.
DOI: 10.17188/1305332
title: Materials Data on Li2V3NiO8 by Materials Project

description: Li2V3NiO8 is Spinel-derived structured and crystallizes in the trigonal P31c 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 NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There is three shorter (1.97 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.96 Å) Li–O bond length. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.10 Å) and three longer (2.17 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Ni tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted corner-sharing OLiV3 tetrahedra.
DOI: 10.17188/1305334
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF5 trigonal bipyramid, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent LiF5 trigonal bipyramids, corners with two equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.84–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF5 trigonal bipyramids, corners with three equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 1.86–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two 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 an L-shaped geometry to one 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 in a water-like geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms.
DOI: 10.17188/1305335
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1305336
title: Materials Data on Li2NdAs2 by Materials Project

description: Li2NdAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are three shorter (2.64 Å) and one longer (2.67 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As+2.50- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Nd–As bond lengths are 3.01 Å. As+2.50- is bonded to four equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids.
DOI: 10.17188/1305337
title: Materials Data on Li3FeF6 by Materials Project

description: Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c 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 equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.
DOI: 10.17188/1305338
title: Materials Data on Li2VF5 by Materials Project

description: Li2VF5 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 rectangular see-saw-like geometry to four F1- atoms. There are three shorter (1.94 Å) and one longer (2.40 Å) Li–F bond lengths. In the second 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 1.86–2.16 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V3+ atom.
DOI: 10.17188/1305339
title: Materials Data on Ti3Mn2Cu(PO4)6 by Materials Project

description: Ti3Mn2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There is three shorter (1.90 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.03 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.10 Å) Ti–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CuO6 octahedra. There are three shorter (2.17 Å) and three longer (2.30 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.28 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (1.97 Å) and three longer (2.18 Å) Cu–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 MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305341
title: Materials Data on Li2Ti3CrO8 by Materials Project

description: Li2Ti3CrO8 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 CrO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (1.98 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.78 Å) and three longer (1.96 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.05 Å) and three longer (2.08 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr2+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Cr tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Cr tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.
DOI: 10.17188/1305342
title: Materials Data on Fe7(OF7)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