skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu3PSe4 by Materials Project

Abstract

Cu3PSe4 is Enargite 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 four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atommore » to form corner-sharing SeCu3P tetrahedra.« less

Publication Date:
Other Number(s):
mp-5756
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; Cu3PSe4; Cu-P-Se
OSTI Identifier:
1276599
DOI:
10.17188/1276599

Citation Formats

The Materials Project. Materials Data on Cu3PSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276599.
The Materials Project. Materials Data on Cu3PSe4 by Materials Project. United States. doi:10.17188/1276599.
The Materials Project. 2020. "Materials Data on Cu3PSe4 by Materials Project". United States. doi:10.17188/1276599. https://www.osti.gov/servlets/purl/1276599. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276599,
title = {Materials Data on Cu3PSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3PSe4 is Enargite 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 four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra.},
doi = {10.17188/1276599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: