DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BeTlAsO4 by Materials Project

Abstract

TlBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. Tl1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–3.20 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom.

Publication Date:
Other Number(s):
mp-1227475
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; BeTlAsO4; As-Be-O-Tl
OSTI Identifier:
1680667
DOI:
https://doi.org/10.17188/1680667

Citation Formats

The Materials Project. Materials Data on BeTlAsO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680667.
The Materials Project. Materials Data on BeTlAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1680667
The Materials Project. 2019. "Materials Data on BeTlAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1680667. https://www.osti.gov/servlets/purl/1680667. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1680667,
title = {Materials Data on BeTlAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. Tl1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–3.20 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom.},
doi = {10.17188/1680667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}