Materials Data on Rb3(Cu4Se3)2 by Materials Project
Abstract
Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.57 Å) Cu–Se bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.71 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Semore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-616220
- 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; Rb3(Cu4Se3)2; Cu-Rb-Se
- OSTI Identifier:
- 1277844
- DOI:
- https://doi.org/10.17188/1277844
Citation Formats
The Materials Project. Materials Data on Rb3(Cu4Se3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277844.
The Materials Project. Materials Data on Rb3(Cu4Se3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277844
The Materials Project. 2020.
"Materials Data on Rb3(Cu4Se3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277844. https://www.osti.gov/servlets/purl/1277844. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1277844,
title = {Materials Data on Rb3(Cu4Se3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.57 Å) Cu–Se bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.71 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.68 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms.},
doi = {10.17188/1277844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}