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Title: Materials Data on TlAsO6 by Materials Project

Abstract

TlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to onemore » Tl and one As atom.« less

Publication Date:
Other Number(s):
mp-1208275
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; TlAsO6; As-O-Tl
OSTI Identifier:
1745129
DOI:
https://doi.org/10.17188/1745129

Citation Formats

The Materials Project. Materials Data on TlAsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745129.
The Materials Project. Materials Data on TlAsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1745129
The Materials Project. 2020. "Materials Data on TlAsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1745129. https://www.osti.gov/servlets/purl/1745129. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1745129,
title = {Materials Data on TlAsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom.},
doi = {10.17188/1745129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}