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Title: Materials Data on Li3VBO5 by Materials Project

Abstract

Li3VBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with four equivalent VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, cornersmore » with two equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent B3+ atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3V tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one V4+ atom to form distorted OLi3V tetrahedra that share corners with three equivalent OLi2VB tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with five OLi3V tetrahedra and corners with four equivalent OLi2B2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-770335
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; Li3VBO5; B-Li-O-V
OSTI Identifier:
1299697
DOI:
https://doi.org/10.17188/1299697

Citation Formats

The Materials Project. Materials Data on Li3VBO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299697.
The Materials Project. Materials Data on Li3VBO5 by Materials Project. United States. doi:https://doi.org/10.17188/1299697
The Materials Project. 2017. "Materials Data on Li3VBO5 by Materials Project". United States. doi:https://doi.org/10.17188/1299697. https://www.osti.gov/servlets/purl/1299697. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1299697,
title = {Materials Data on Li3VBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with four equivalent VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent B3+ atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3V tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one V4+ atom to form distorted OLi3V tetrahedra that share corners with three equivalent OLi2VB tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with five OLi3V tetrahedra and corners with four equivalent OLi2B2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one B3+ atom.},
doi = {10.17188/1299697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}