DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm3CuSe6 by Materials Project

Abstract

Sm3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.18 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+ and one Cu3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In themore » fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mp-1219332
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; Sm3CuSe6; Cu-Se-Sm
OSTI Identifier:
1752681
DOI:
https://doi.org/10.17188/1752681

Citation Formats

The Materials Project. Materials Data on Sm3CuSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752681.
The Materials Project. Materials Data on Sm3CuSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1752681
The Materials Project. 2020. "Materials Data on Sm3CuSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1752681. https://www.osti.gov/servlets/purl/1752681. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752681,
title = {Materials Data on Sm3CuSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.18 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+ and one Cu3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.},
doi = {10.17188/1752681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}