U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbCuPdSe5 by Materials Project
Abstract
RbPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.81 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.51 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one Rb1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.45 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, one Cu1+, and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.38 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Se+0.80- atom.
- Publication Date:
- Other Number(s):
- mp-11115
- 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; Cu-Pd-Rb-Se; RbCuPdSe5; crystal structure
- OSTI Identifier:
- 1187577
- DOI:
- https://doi.org/10.17188/1187577
Citation Formats
Materials Data on RbCuPdSe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187577.
Materials Data on RbCuPdSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1187577
2020.
"Materials Data on RbCuPdSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1187577. https://www.osti.gov/servlets/purl/1187577. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1187577,
title = {Materials Data on RbCuPdSe5 by Materials Project},
abstractNote = {RbPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.81 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.51 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one Rb1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.45 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, one Cu1+, and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.38 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Se+0.80- atom.},
doi = {10.17188/1187577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}