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Title: Materials Data on CsSm2CuSe4 by Materials Project

Abstract

CsSm2CuSe4 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 3.47–4.00 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Sm–Se bond distances ranging from 2.88–3.05 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cu–Se bond lengths are 2.49 Å. There are three 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 Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cs1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing SeCs2Sm3Cu octahedra.more » The corner-sharing octahedra tilt angles range from 4–68°. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°.« less

Publication Date:
Other Number(s):
mp-16445
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; CsSm2CuSe4; Cs-Cu-Se-Sm
OSTI Identifier:
1191866
DOI:
10.17188/1191866

Citation Formats

The Materials Project. Materials Data on CsSm2CuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191866.
The Materials Project. Materials Data on CsSm2CuSe4 by Materials Project. United States. doi:10.17188/1191866.
The Materials Project. 2020. "Materials Data on CsSm2CuSe4 by Materials Project". United States. doi:10.17188/1191866. https://www.osti.gov/servlets/purl/1191866. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1191866,
title = {Materials Data on CsSm2CuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSm2CuSe4 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 3.47–4.00 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Sm–Se bond distances ranging from 2.88–3.05 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cu–Se bond lengths are 2.49 Å. There are three 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 Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cs1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing SeCs2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°.},
doi = {10.17188/1191866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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