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Title: Materials Data on Cu2SiSe3 by Materials Project

Abstract

Cu2SiSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+more » and two equivalent Si4+ atoms to form corner-sharing SeCu2Si2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-15896
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; Cu2SiSe3; Cu-Se-Si
OSTI Identifier:
1191433
DOI:
https://doi.org/10.17188/1191433

Citation Formats

The Materials Project. Materials Data on Cu2SiSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191433.
The Materials Project. Materials Data on Cu2SiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1191433
The Materials Project. 2020. "Materials Data on Cu2SiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1191433. https://www.osti.gov/servlets/purl/1191433. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191433,
title = {Materials Data on Cu2SiSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2SiSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SeCu2Si2 tetrahedra.},
doi = {10.17188/1191433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}