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Title: Materials Data on LiV2(SiO4)2 by Materials Project

Abstract

LiV2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, andmore » edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778032
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; LiV2(SiO4)2; Li-O-Si-V
OSTI Identifier:
1305410
DOI:
10.17188/1305410

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiV2(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305410.
Persson, Kristin, & Project, Materials. Materials Data on LiV2(SiO4)2 by Materials Project. United States. doi:10.17188/1305410.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiV2(SiO4)2 by Materials Project". United States. doi:10.17188/1305410. https://www.osti.gov/servlets/purl/1305410. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305410,
title = {Materials Data on LiV2(SiO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiV2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six VO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–77°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.23 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.20 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one Si4+ atom.},
doi = {10.17188/1305410},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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