DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs3Ag(AsSe2)4 by Materials Project

Abstract

Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third 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 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances rangingmore » from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.« less

Publication Date:
Other Number(s):
mp-1199633
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; Cs3Ag(AsSe2)4; Ag-As-Cs-Se
OSTI Identifier:
1680572
DOI:
https://doi.org/10.17188/1680572

Citation Formats

The Materials Project. Materials Data on Cs3Ag(AsSe2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680572.
The Materials Project. Materials Data on Cs3Ag(AsSe2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1680572
The Materials Project. 2020. "Materials Data on Cs3Ag(AsSe2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1680572. https://www.osti.gov/servlets/purl/1680572. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680572,
title = {Materials Data on Cs3Ag(AsSe2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third 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 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.},
doi = {10.17188/1680572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}