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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1197848
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs5As5Se9; As-Cs-Se
OSTI Identifier:
1752888
DOI:
https://doi.org/10.17188/1752888

Citation Formats

The Materials Project. Materials Data on Cs5As5Se9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752888.
The Materials Project. Materials Data on Cs5As5Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1752888
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1752888,
title = {Materials Data on Cs5As5Se9 by Materials Project},
author = {The 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}
}