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Title: Materials Data on Cu3P(SeS)2 by Materials Project

Abstract

Cu3P(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. P5+ is bonded to two Se2- and two equivalent S2- atoms to form PSe2S2 tetrahedra that share corners with twelve CuSe2S2 tetrahedra. There are one shorter (2.26 Å) and one longer (2.27 Å) P–Se bond lengths. Both P–S bond lengths are 2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+more » and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with four equivalent SCu3P tetrahedra and corners with eight SeCu3P tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1225791
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; Cu3P(SeS)2; Cu-P-S-Se
OSTI Identifier:
1705980
DOI:
https://doi.org/10.17188/1705980

Citation Formats

The Materials Project. Materials Data on Cu3P(SeS)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705980.
The Materials Project. Materials Data on Cu3P(SeS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705980
The Materials Project. 2019. "Materials Data on Cu3P(SeS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705980. https://www.osti.gov/servlets/purl/1705980. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1705980,
title = {Materials Data on Cu3P(SeS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3P(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. P5+ is bonded to two Se2- and two equivalent S2- atoms to form PSe2S2 tetrahedra that share corners with twelve CuSe2S2 tetrahedra. There are one shorter (2.26 Å) and one longer (2.27 Å) P–Se bond lengths. Both P–S bond lengths are 2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with four equivalent SCu3P tetrahedra and corners with eight SeCu3P tetrahedra.},
doi = {10.17188/1705980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}