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Title: Materials Data on NaVAsCO7 by Materials Project

Abstract

NaVCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.99 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 1.84–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.34 Å) C–O bond length. 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 36–49°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and onemore » C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-774241
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; NaVAsCO7; As-C-Na-O-V
OSTI Identifier:
1302432
DOI:
10.17188/1302432

Citation Formats

The Materials Project. Materials Data on NaVAsCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302432.
The Materials Project. Materials Data on NaVAsCO7 by Materials Project. United States. doi:10.17188/1302432.
The Materials Project. 2020. "Materials Data on NaVAsCO7 by Materials Project". United States. doi:10.17188/1302432. https://www.osti.gov/servlets/purl/1302432. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1302432,
title = {Materials Data on NaVAsCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaVCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.99 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 1.84–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.34 Å) C–O bond length. 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 36–49°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom.},
doi = {10.17188/1302432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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