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Title: Materials Data on La3GaCuSe7 by Materials Project

Abstract

La3CuGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.44 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ga3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1223193
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3GaCuSe7; Cu-Ga-La-Se
OSTI Identifier:
1733103
DOI:
https://doi.org/10.17188/1733103

Citation Formats

The Materials Project. Materials Data on La3GaCuSe7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733103.
The Materials Project. Materials Data on La3GaCuSe7 by Materials Project. United States. doi:https://doi.org/10.17188/1733103
The Materials Project. 2020. "Materials Data on La3GaCuSe7 by Materials Project". United States. doi:https://doi.org/10.17188/1733103. https://www.osti.gov/servlets/purl/1733103. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733103,
title = {Materials Data on La3GaCuSe7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3CuGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.44 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ga3+ atom.},
doi = {10.17188/1733103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}