U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs5As5Se9 by Materials Project
Abstract
Cs5As5Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–3.94 Å. There are three inequivalent As+2.60+ sites. In the first As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.48 Å) As–Se bond lengths. In the second As+2.60+ site, As+2.60+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) As–Se bond lengths. In the third As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.50 Å. There aremore »
- Publication Date:
- Other Number(s):
- mp-1197848
- 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; As-Cs-Se; Cs5As5Se9; crystal structure
- OSTI Identifier:
- 1752888
- DOI:
- https://doi.org/10.17188/1752888
Citation Formats
Materials Data on Cs5As5Se9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752888.
Materials Data on Cs5As5Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1752888
2020.
"Materials Data on Cs5As5Se9 by Materials Project". United States. doi:https://doi.org/10.17188/1752888. https://www.osti.gov/servlets/purl/1752888. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1752888,
title = {Materials Data on Cs5As5Se9 by Materials Project},
abstractNote = {Cs5As5Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–3.94 Å. There are three inequivalent As+2.60+ sites. In the first As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.35 Å) and two longer (2.48 Å) As–Se bond lengths. In the second As+2.60+ site, As+2.60+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) As–Se bond lengths. In the third As+2.60+ site, As+2.60+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.60+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As+2.60+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As+2.60+ atom.},
doi = {10.17188/1752888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}