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Title: Materials Data on CsPPbSe4 by Materials Project

Abstract

CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-1193277
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; CsPPbSe4; Cs-P-Pb-Se
OSTI Identifier:
1716880
DOI:
https://doi.org/10.17188/1716880

Citation Formats

The Materials Project. Materials Data on CsPPbSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716880.
The Materials Project. Materials Data on CsPPbSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1716880
The Materials Project. 2020. "Materials Data on CsPPbSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1716880. https://www.osti.gov/servlets/purl/1716880. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1716880,
title = {Materials Data on CsPPbSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom.},
doi = {10.17188/1716880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}