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Title: Materials Data on CsSmZnSe3 by Materials Project

Abstract

CsSmZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.05 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.94 Å) and four longer (2.95 Å) Sm–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Zn2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505709
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; CsSmZnSe3; Cs-Se-Sm-Zn
OSTI Identifier:
1262710
DOI:
10.17188/1262710

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsSmZnSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262710.
Persson, Kristin, & Project, Materials. Materials Data on CsSmZnSe3 by Materials Project. United States. doi:10.17188/1262710.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsSmZnSe3 by Materials Project". United States. doi:10.17188/1262710. https://www.osti.gov/servlets/purl/1262710. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1262710,
title = {Materials Data on CsSmZnSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsSmZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.05 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.94 Å) and four longer (2.95 Å) Sm–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Zn2+ atom.},
doi = {10.17188/1262710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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