U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbPSe6 by Materials Project
Abstract
RbPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Se1- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.22 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.34 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the third Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.45 Å. In the fourth Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- ismore »
- Publication Date:
- Other Number(s):
- mp-17945
- 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; P-Rb-Se; RbPSe6; crystal structure
- OSTI Identifier:
- 1192790
- DOI:
- https://doi.org/10.17188/1192790
Citation Formats
Materials Data on RbPSe6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192790.
Materials Data on RbPSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1192790
2020.
"Materials Data on RbPSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1192790. https://www.osti.gov/servlets/purl/1192790. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1192790,
title = {Materials Data on RbPSe6 by Materials Project},
abstractNote = {RbPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Se1- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.22 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.34 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the third Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.45 Å. In the fourth Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the fifth Se1- site, Se1- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se1- atom. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom.},
doi = {10.17188/1192790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}