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Title: Materials Data on TaAsO5 by Materials Project

Abstract

TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1208608
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; TaAsO5; As-O-Ta
OSTI Identifier:
1678972
DOI:
https://doi.org/10.17188/1678972

Citation Formats

The Materials Project. Materials Data on TaAsO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678972.
The Materials Project. Materials Data on TaAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1678972
The Materials Project. 2019. "Materials Data on TaAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1678972. https://www.osti.gov/servlets/purl/1678972. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1678972,
title = {Materials Data on TaAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1678972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}