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Title: Materials Data on Li5V7O12 by Materials Project

Abstract

Li5V7O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 a cornercorner with one LiO6 octahedra, corners with five VO6 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 2.10–2.22 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 five VO6 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 2.10–2.21 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 four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.09–2.20more » 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 five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. There are seven inequivalent V+2.71+ sites. In the first V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the second V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. In the third V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.10 Å. In the fourth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.13–2.18 Å. In the fifth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the sixth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.11 Å) and four longer (2.15 Å) V–O bond lengths. In the seventh V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+2.71+ 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 1–4°. In the seventh O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+2.71+ 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 1–4°. In the twelfth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.« less

Publication Date:
Other Number(s):
mp-764746
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; Li5V7O12; Li-O-V
OSTI Identifier:
1295258
DOI:
10.17188/1295258

Citation Formats

The Materials Project. Materials Data on Li5V7O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295258.
The Materials Project. Materials Data on Li5V7O12 by Materials Project. United States. doi:10.17188/1295258.
The Materials Project. 2020. "Materials Data on Li5V7O12 by Materials Project". United States. doi:10.17188/1295258. https://www.osti.gov/servlets/purl/1295258. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1295258,
title = {Materials Data on Li5V7O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5V7O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 a cornercorner with one LiO6 octahedra, corners with five VO6 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 2.10–2.22 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 five VO6 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 2.10–2.21 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 four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.09–2.20 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 five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. There are seven inequivalent V+2.71+ sites. In the first V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the second V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. In the third V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.10 Å. In the fourth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.13–2.18 Å. In the fifth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the sixth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.11 Å) and four longer (2.15 Å) V–O bond lengths. In the seventh V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+2.71+ 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 1–4°. In the seventh O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+2.71+ 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 1–4°. In the twelfth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.},
doi = {10.17188/1295258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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