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Materials Data on Cu7PSe6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1651652· OSTI ID:1651652
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.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1651652
Report Number(s):
mp-1201955
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cu-P-Se
Cu7PSe6
crystal structure