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Title: Materials Data on Cs3TaSe4 by Materials Project

Abstract

Cs3TaSe4 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 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the second 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 3.66–3.94 Å. Ta5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Ta–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SeCs5Ta octahedra. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

Publication Date:
Other Number(s):
mp-1202490
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; Cs3TaSe4; Cs-Se-Ta
OSTI Identifier:
1685081
DOI:
https://doi.org/10.17188/1685081

Citation Formats

The Materials Project. Materials Data on Cs3TaSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685081.
The Materials Project. Materials Data on Cs3TaSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1685081
The Materials Project. 2019. "Materials Data on Cs3TaSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1685081. https://www.osti.gov/servlets/purl/1685081. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685081,
title = {Materials Data on Cs3TaSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3TaSe4 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 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the second 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 3.66–3.94 Å. Ta5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Ta–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SeCs5Ta octahedra. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.},
doi = {10.17188/1685081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}