U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227475
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- 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}
}