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Title: Materials Data on TaAsO4 by Materials Project

Abstract

TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-756401
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; TaAsO4; As-O-Ta
OSTI Identifier:
1290500
DOI:
10.17188/1290500

Citation Formats

The Materials Project. Materials Data on TaAsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290500.
The Materials Project. Materials Data on TaAsO4 by Materials Project. United States. doi:10.17188/1290500.
The Materials Project. 2020. "Materials Data on TaAsO4 by Materials Project". United States. doi:10.17188/1290500. https://www.osti.gov/servlets/purl/1290500. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1290500,
title = {Materials Data on TaAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1290500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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