DOI: 10.17188/1308511
title: Materials Data on Li4V5(FeO6)2 by Materials Project

description: Li4V5(FeO6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the second O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the seventh O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the eleventh O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi2V3Fe octahedra, and edges with three OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the twelfth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi3V2Fe octahedra, and edges with three OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.