DOI: 10.17188/1298925
title: Materials Data on Li3V3CrO8 by Materials Project

description: Li3V3CrO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.13–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+3.33+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two equivalent OLi3VCr2 octahedra, corners with seven OLi2V3 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3VCr2 octahedra, corners with six OLi2V2Cr square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3VCr2 octahedra, corners with three OLi2V2Cr square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Cr3+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2VCr2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3V3 octahedra, corners with six OLi2VCr2 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V2Cr octahedra, corners with seven OLi2V2Cr square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 2°. In the twelfth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2VCr2 square pyramids, edges with four OLi3V2Cr octahedra, and edges with four OLi2V3 square pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, one V+3.33+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V2Cr square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fifteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.