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Title: Materials Data on Na3V(BO3)2 by Materials Project

Abstract

Na3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.48 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid and edges with three NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.17 Å. Theremore » are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. 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 1.38–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-773603
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; Na3V(BO3)2; B-Na-O-V
OSTI Identifier:
1302031
DOI:
10.17188/1302031

Citation Formats

The Materials Project. Materials Data on Na3V(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302031.
The Materials Project. Materials Data on Na3V(BO3)2 by Materials Project. United States. doi:10.17188/1302031.
The Materials Project. 2020. "Materials Data on Na3V(BO3)2 by Materials Project". United States. doi:10.17188/1302031. https://www.osti.gov/servlets/purl/1302031. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1302031,
title = {Materials Data on Na3V(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3V(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.48 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one NaO5 trigonal bipyramid and edges with three NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.96–2.17 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 is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. 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 1.38–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one B3+ atom.},
doi = {10.17188/1302031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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