U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCuHSO5 by Materials Project
Abstract
CuTlHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-690725
- 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; TlCuHSO5; Cu-H-O-S-Tl
- OSTI Identifier:
- 1284568
- DOI:
- https://doi.org/10.17188/1284568
Citation Formats
The Materials Project. Materials Data on TlCuHSO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284568.
The Materials Project. Materials Data on TlCuHSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1284568
The Materials Project. 2020.
"Materials Data on TlCuHSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1284568. https://www.osti.gov/servlets/purl/1284568. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284568,
title = {Materials Data on TlCuHSO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTlHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S6+ atom.},
doi = {10.17188/1284568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}