cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305287
title: Materials Data on Ba2YF7 by Materials Project

description: Ba2YF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.88 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1305291
title: Materials Data on Li3NbHO2F7 by Materials Project

description: Li3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to one O and five F atoms. The Li–O bond length is 2.18 Å. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. In the second Li site, Li is bonded to one O and five F atoms to form distorted LiOF5 octahedra that share corners with four equivalent NbO2F5 pentagonal bipyramids. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.97–2.34 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one O and five F atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 2.04–2.43 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There is one shorter (1.95 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.95–2.04 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. In the second H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Li and one H atom. In the second F site, F is bonded in a trigonal planar geometry to two Li and one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Nb atom. In the fourth F site, F is bonded in a 3-coordinate geometry to two Li and one Nb atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Li and one H atom. In the sixth F site, F is bonded in a tetrahedral geometry to three Li and one Nb atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Li and one Nb atom.
DOI: 10.17188/1305293
title: Materials Data on LaTa2NO5 by Materials Project

description: LaTa2NO5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.51 Å) and one longer (2.56 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.49–2.68 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. The Ta–N bond length is 1.89 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of corner and edge-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 1.96–2.17 Å. In the fourth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form a mixture of corner and edge-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.96–2.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms.
DOI: 10.17188/1305294
title: Materials Data on Ag(H7O4)2 by Materials Project

description: AgH12O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two AgH12O7 ribbons oriented in the (1, 0, 0) direction. In each AgH12O7 ribbon, Ag2+ is bonded to six O2- atoms to form distorted edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.13–2.63 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms.
DOI: 10.17188/1305295
title: Materials Data on PH18C6N3O by Materials Project

description: ((CH3)2N)3PO is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hexamethylphosphoramide molecules. there are three inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PN3O tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. P5+ is bonded to three N3- and one O2- atom to form PN3O tetrahedra that share corners with six CH3N tetrahedra. All P–N bond lengths are 1.68 Å. The P–O bond length is 1.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C2- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C2- and one P5+ atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1305296
title: Materials Data on Li2VO2F by Materials Project

description: Li2VO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.03–2.13 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO5F octahedra, edges with three equivalent VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are one shorter (2.16 Å) and two longer (2.17 Å) Li–F bond lengths. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO5F octahedra, edges with three equivalent VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. The V–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent V3+ atoms to form OLi2V4 octahedra that share corners with six equivalent OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six equivalent FLi5V octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with three equivalent OLi2V4 octahedra, corners with three equivalent FLi5V octahedra, edges with five equivalent FLi5V octahedra, and edges with seven OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. F1- is bonded to five Li1+ and one V3+ atom to form FLi5V octahedra that share corners with six OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.
DOI: 10.17188/1305298
title: Materials Data on Li3MnF6 by Materials Project

description: Li3MnF6 is Ilmenite-like structured and crystallizes in the triclinic P-1 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 1.93–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.37 Å. 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 1.99–2.28 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.86–2.03 Å. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.86–2.02 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 Mn3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn tetrahedra.
DOI: 10.17188/1305299
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 to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra, corners with four equivalent FeF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 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 four LiF4 tetrahedra and corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar 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 trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.
DOI: 10.17188/1305300
title: Materials Data on Li3Mn4(BO3)4 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305301
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the tetragonal I-42d 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 2.01–2.29 Å. Fe3+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. There are two 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 distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1305302
title: Materials Data on HoAsO4 by Materials Project

description: HoAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one As5+ atom.
DOI: 10.17188/1305303
title: Materials Data on Li2PrAs2 by Materials Project

description: Li2PrAs2 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 PrAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent PrAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are three shorter (2.65 Å) and one longer (2.67 Å) Li–As bond lengths. Pr3+ is bonded to six equivalent As+2.50- atoms to form PrAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent PrAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Pr–As bond lengths are 3.03 Å. As+2.50- is bonded to four equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing AsLi4Pr3 pentagonal bipyramids.
DOI: 10.17188/1305304
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.11 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.