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Title: Materials Data on Cu3SbSe3 by Materials Project

Abstract

Cu3SbSe3 crystallizes in the orthorhombic Pnma 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 corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.

Publication Date:
Other Number(s):
mp-29476
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; Cu3SbSe3; Cu-Sb-Se
OSTI Identifier:
1203956
DOI:
https://doi.org/10.17188/1203956

Citation Formats

The Materials Project. Materials Data on Cu3SbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203956.
The Materials Project. Materials Data on Cu3SbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1203956
The Materials Project. 2020. "Materials Data on Cu3SbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1203956. https://www.osti.gov/servlets/purl/1203956. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203956,
title = {Materials Data on Cu3SbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3SbSe3 crystallizes in the orthorhombic Pnma 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 corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.},
doi = {10.17188/1203956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}