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Title: Materials Data on Cs3AsSe4 by Materials Project

Abstract

Cs3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 3.63–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.80 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one As5+ atom to form SeCs5As octahedra that share corners with five equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs5As octahedra, and faces with two equivalent SeCs6As pentagonal bipyramids. In the second Se2- site, Se2- is bonded to six Cs1+ and one As5+ atom to form distorted SeCs6As pentagonal bipyramids that share corners with five equivalent SeCs5As octahedra, corners with two equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs6As pentagonal bipyramids, and faces with two equivalent SeCs5As octahedra. The corner-sharing octahedramore » tilt angles range from 12–49°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1201774
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; Cs3AsSe4; As-Cs-Se
OSTI Identifier:
1729629
DOI:
https://doi.org/10.17188/1729629

Citation Formats

The Materials Project. Materials Data on Cs3AsSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729629.
The Materials Project. Materials Data on Cs3AsSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1729629
The Materials Project. 2020. "Materials Data on Cs3AsSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1729629. https://www.osti.gov/servlets/purl/1729629. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729629,
title = {Materials Data on Cs3AsSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 3.63–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.80 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one As5+ atom to form SeCs5As octahedra that share corners with five equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs5As octahedra, and faces with two equivalent SeCs6As pentagonal bipyramids. In the second Se2- site, Se2- is bonded to six Cs1+ and one As5+ atom to form distorted SeCs6As pentagonal bipyramids that share corners with five equivalent SeCs5As octahedra, corners with two equivalent SeCs6As pentagonal bipyramids, edges with two equivalent SeCs6As pentagonal bipyramids, and faces with two equivalent SeCs5As octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom.},
doi = {10.17188/1729629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}