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Title: Materials Data on Li5V3CrO8 by Materials Project

Abstract

Li5V3CrO8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten 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 LiO6 octahedra, corners with three VO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There is one shorter (1.88 Å) and three longer (1.89 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. In the fourth 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 1.96–2.44 Å. Inmore » the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.39 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. In the ninth 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 1.96–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three VO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There is one shorter (1.88 Å) and three longer (1.89 Å) Li–O bond length. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.11–2.17 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.11–2.17 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Cr–O bond distances ranging from 2.07–2.10 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Cr–O bond distances ranging from 2.07–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the second O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-764013
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5V3CrO8; Cr-Li-O-V
OSTI Identifier:
1294219
DOI:
https://doi.org/10.17188/1294219

Citation Formats

The Materials Project. Materials Data on Li5V3CrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294219.
The Materials Project. Materials Data on Li5V3CrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1294219
The Materials Project. 2020. "Materials Data on Li5V3CrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1294219. https://www.osti.gov/servlets/purl/1294219. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1294219,
title = {Materials Data on Li5V3CrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5V3CrO8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten 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 LiO6 octahedra, corners with three VO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There is one shorter (1.88 Å) and three longer (1.89 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. In the fourth 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 1.96–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.39 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. In the ninth 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 1.96–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three VO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–60°. There is one shorter (1.88 Å) and three longer (1.89 Å) Li–O bond length. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.11–2.17 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.11–2.17 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Cr–O bond distances ranging from 2.07–2.10 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Cr–O bond distances ranging from 2.07–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the second O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr2+ atom to form OLi3V2Cr octahedra that share edges with four OLi3V2Cr octahedra and edges with two OLi3V3 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V3+, and one Cr2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V3+ atoms.},
doi = {10.17188/1294219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}