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Title: Materials Data on Cs4SiTe4 by Materials Project

Abstract

Cs4SiTe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six CsTe6 octahedra, corners with three SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cs–Te bond distances ranging from 3.90–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six equivalent CsTe6 octahedra, corners with three equivalent SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (3.96 Å) and three longer (4.03 Å) Cs–Te bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. All Si–Te bond lengths are 2.56 Å. In the second Si4+more » site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve equivalent CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–Te bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-574224
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; Cs4SiTe4; Cs-Si-Te
OSTI Identifier:
1276557
DOI:
10.17188/1276557

Citation Formats

The Materials Project. Materials Data on Cs4SiTe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276557.
The Materials Project. Materials Data on Cs4SiTe4 by Materials Project. United States. doi:10.17188/1276557.
The Materials Project. 2020. "Materials Data on Cs4SiTe4 by Materials Project". United States. doi:10.17188/1276557. https://www.osti.gov/servlets/purl/1276557. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276557,
title = {Materials Data on Cs4SiTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4SiTe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six CsTe6 octahedra, corners with three SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cs–Te bond distances ranging from 3.90–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six equivalent CsTe6 octahedra, corners with three equivalent SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (3.96 Å) and three longer (4.03 Å) Cs–Te bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. All Si–Te bond lengths are 2.56 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve equivalent CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–Te bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom.},
doi = {10.17188/1276557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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