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Title: Materials Data on CsLa2CuSe4 by Materials Project

Abstract

CsLa2CuSe4 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 3.55–4.05 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three equivalent LaSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent LaSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of La–Se bond distances ranging from 2.94–3.12 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent LaSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.50 Å) and two longer (2.53 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cs1+, three equivalent La3+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing SeCs2La3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the second Se2- site, Se2- is bonded inmore » a 6-coordinate geometry to two equivalent Cs1+, two equivalent La3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2La4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°.« less

Publication Date:
Other Number(s):
mp-505815
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; CsLa2CuSe4; Cs-Cu-La-Se
OSTI Identifier:
1262774
DOI:
https://doi.org/10.17188/1262774

Citation Formats

The Materials Project. Materials Data on CsLa2CuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262774.
The Materials Project. Materials Data on CsLa2CuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1262774
The Materials Project. 2020. "Materials Data on CsLa2CuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1262774. https://www.osti.gov/servlets/purl/1262774. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1262774,
title = {Materials Data on CsLa2CuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLa2CuSe4 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 3.55–4.05 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with three equivalent LaSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent LaSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of La–Se bond distances ranging from 2.94–3.12 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent LaSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.50 Å) and two longer (2.53 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cs1+, three equivalent La3+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing SeCs2La3Cu octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent La3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2La4 octahedra. The corner-sharing octahedra tilt angles range from 3–46°.},
doi = {10.17188/1262774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}