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Title: Materials Data on Cu5Sn2Se7 by Materials Project

Abstract

Cu5Sn2Se7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with eleven CuSe4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu+1.20+ andmore » one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu+1.20+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1103757
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; Cu5Sn2Se7; Cu-Se-Sn
OSTI Identifier:
1724714
DOI:
https://doi.org/10.17188/1724714

Citation Formats

The Materials Project. Materials Data on Cu5Sn2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724714.
The Materials Project. Materials Data on Cu5Sn2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1724714
The Materials Project. 2020. "Materials Data on Cu5Sn2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1724714. https://www.osti.gov/servlets/purl/1724714. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724714,
title = {Materials Data on Cu5Sn2Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5Sn2Se7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with eleven CuSe4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu+1.20+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.},
doi = {10.17188/1724714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}