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Title: Materials Data on Na2VBAsO7 by Materials Project

Abstract

Na2VBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.68 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, andmore » one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-773190
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; Na2VBAsO7; As-B-Na-O-V
OSTI Identifier:
1301647
DOI:
10.17188/1301647

Citation Formats

The Materials Project. Materials Data on Na2VBAsO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301647.
The Materials Project. Materials Data on Na2VBAsO7 by Materials Project. United States. doi:10.17188/1301647.
The Materials Project. 2020. "Materials Data on Na2VBAsO7 by Materials Project". United States. doi:10.17188/1301647. https://www.osti.gov/servlets/purl/1301647. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1301647,
title = {Materials Data on Na2VBAsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2VBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.68 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom.},
doi = {10.17188/1301647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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