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Title: Materials Data on Li3V(BO3)2 by Materials Project

Abstract

Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent VO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bondmore » distances ranging from 1.94–2.59 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with two equivalent OLi4B trigonal bipyramids and an edgeedge with one OLi2VB trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent OLi4B trigonal bipyramids, an edgeedge with one OLi2VB tetrahedra, and an edgeedge with one OLi4B trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent OLi2VB tetrahedra, corners with two equivalent OLi2VB trigonal pyramids, an edgeedge with one OLi4B trigonal bipyramid, and an edgeedge with one OLi2VB trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-772628
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; Li3V(BO3)2; B-Li-O-V
OSTI Identifier:
1301388
DOI:
10.17188/1301388

Citation Formats

The Materials Project. Materials Data on Li3V(BO3)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1301388.
The Materials Project. Materials Data on Li3V(BO3)2 by Materials Project. United States. doi:10.17188/1301388.
The Materials Project. 2017. "Materials Data on Li3V(BO3)2 by Materials Project". United States. doi:10.17188/1301388. https://www.osti.gov/servlets/purl/1301388. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1301388,
title = {Materials Data on Li3V(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent VO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with two equivalent OLi4B trigonal bipyramids and an edgeedge with one OLi2VB trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one B3+ atom to form distorted OLi2VB trigonal pyramids that share corners with two equivalent OLi4B trigonal bipyramids, an edgeedge with one OLi2VB tetrahedra, and an edgeedge with one OLi4B trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent OLi2VB tetrahedra, corners with two equivalent OLi2VB trigonal pyramids, an edgeedge with one OLi4B trigonal bipyramid, and an edgeedge with one OLi2VB trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one B3+ atom.},
doi = {10.17188/1301388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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