U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCuPO4 by Materials Project
Abstract
CuTlPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.07 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-541201
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Cu-O-P-Tl; TlCuPO4
- OSTI Identifier:
- 1264997
- DOI:
- https://doi.org/10.17188/1264997
Citation Formats
Materials Data on TlCuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264997.
Materials Data on TlCuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1264997
2020.
"Materials Data on TlCuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1264997. https://www.osti.gov/servlets/purl/1264997. Pub date:Wed Jul 22 20:00:00 EDT 2020
@article{osti_1264997,
title = {Materials Data on TlCuPO4 by Materials Project},
abstractNote = {CuTlPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.07 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom.},
doi = {10.17188/1264997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}