U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl2Cu3(SeO3)6 by Materials Project
Abstract
Cu3Tl2(SeO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.82 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558944
- 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; Tl2Cu3(SeO3)6; Cu-O-Se-Tl
- OSTI Identifier:
- 1270568
- DOI:
- https://doi.org/10.17188/1270568
Citation Formats
The Materials Project. Materials Data on Tl2Cu3(SeO3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270568.
The Materials Project. Materials Data on Tl2Cu3(SeO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1270568
The Materials Project. 2020.
"Materials Data on Tl2Cu3(SeO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1270568. https://www.osti.gov/servlets/purl/1270568. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270568,
title = {Materials Data on Tl2Cu3(SeO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Tl2(SeO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–O bond length. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.82 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and one Se+4.67+ atom.},
doi = {10.17188/1270568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}