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Title: Materials Data on CeAg(PSe3)2 by Materials Project

Abstract

CeAg(PSe3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.43 Å. Ag1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.82–3.56 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Ag1+, and one P4+ atom. In the fourth Se2- site,more » Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce3+, one Ag1+, and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-1226935
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; CeAg(PSe3)2; Ag-Ce-P-Se
OSTI Identifier:
1752946
DOI:
https://doi.org/10.17188/1752946

Citation Formats

The Materials Project. Materials Data on CeAg(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752946.
The Materials Project. Materials Data on CeAg(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752946
The Materials Project. 2020. "Materials Data on CeAg(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752946. https://www.osti.gov/servlets/purl/1752946. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752946,
title = {Materials Data on CeAg(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeAg(PSe3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.43 Å. Ag1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.82–3.56 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Ag1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce3+, one Ag1+, and one P4+ atom.},
doi = {10.17188/1752946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}