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Title: Materials Data on LiVO2 by Materials Project

Abstract

LiVO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.08 Å) and two longer (2.20 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.34 Å) Li–O bond lengths. In the fourth Li1+more » site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.10 Å) and two longer (2.15 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.06 Å) and two longer (2.32 Å) Li–O bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.02 Å) and two longer (2.19 Å) V–O bond lengths. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of V–O bond distances ranging from 2.00–2.13 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.02 Å) and four longer (2.10 Å) V–O bond lengths. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.04 Å) and two longer (2.17 Å) V–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V3+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698647
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiVO2; Li-O-V
OSTI Identifier:
1285411
DOI:
10.17188/1285411

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiVO2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285411.
Persson, Kristin, & Project, Materials. Materials Data on LiVO2 by Materials Project. United States. doi:10.17188/1285411.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on LiVO2 by Materials Project". United States. doi:10.17188/1285411. https://www.osti.gov/servlets/purl/1285411. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1285411,
title = {Materials Data on LiVO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiVO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.08 Å) and two longer (2.20 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.34 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.10 Å) and two longer (2.15 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.06 Å) and two longer (2.32 Å) Li–O bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.02 Å) and two longer (2.19 Å) V–O bond lengths. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of V–O bond distances ranging from 2.00–2.13 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.02 Å) and four longer (2.10 Å) V–O bond lengths. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.04 Å) and two longer (2.17 Å) V–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V3+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},
doi = {10.17188/1285411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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