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Title: Materials Data on Cu7PSe6 by Materials Project

Abstract

Cu7PSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.99 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Cu–Se bond lengths. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 trigonal pyramids. There are three shorter (2.22 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+more » atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201955
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; Cu7PSe6; Cu-P-Se
OSTI Identifier:
1651652
DOI:
https://doi.org/10.17188/1651652

Citation Formats

The Materials Project. Materials Data on Cu7PSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651652.
The Materials Project. Materials Data on Cu7PSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1651652
The Materials Project. 2020. "Materials Data on Cu7PSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1651652. https://www.osti.gov/servlets/purl/1651652. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651652,
title = {Materials Data on Cu7PSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu7PSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.99 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Cu–Se bond lengths. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 trigonal pyramids. There are three shorter (2.22 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.},
doi = {10.17188/1651652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}