U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb2(TcSe2)3 by Materials Project
Abstract
Rb2(TcSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.40–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.96 Å. There are three inequivalent Tc+3.33+ sites. In the first Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.52–2.66 Å. In the second Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. In the third Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541355
- 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; Rb2(TcSe2)3; Rb-Se-Tc
- OSTI Identifier:
- 1265071
- DOI:
- https://doi.org/10.17188/1265071
Citation Formats
The Materials Project. Materials Data on Rb2(TcSe2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265071.
The Materials Project. Materials Data on Rb2(TcSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1265071
The Materials Project. 2020.
"Materials Data on Rb2(TcSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1265071. https://www.osti.gov/servlets/purl/1265071. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1265071,
title = {Materials Data on Rb2(TcSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2(TcSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.40–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.96 Å. There are three inequivalent Tc+3.33+ sites. In the first Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.52–2.66 Å. In the second Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. In the third Tc+3.33+ site, Tc+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Tc+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Tc+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Tc+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Tc+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Tc+3.33+ atoms.},
doi = {10.17188/1265071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}