U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuP4Se4I by Materials Project
Abstract
CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.
- Publication Date:
- Other Number(s):
- mp-571015
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-I-P-Se; CuP4Se4I; crystal structure
- OSTI Identifier:
- 1276052
- DOI:
- https://doi.org/10.17188/1276052
Citation Formats
Materials Data on CuP4Se4I by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276052.
Materials Data on CuP4Se4I by Materials Project. United States. doi:https://doi.org/10.17188/1276052
2020.
"Materials Data on CuP4Se4I by Materials Project". United States. doi:https://doi.org/10.17188/1276052. https://www.osti.gov/servlets/purl/1276052. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1276052,
title = {Materials Data on CuP4Se4I by Materials Project},
abstractNote = {CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.},
doi = {10.17188/1276052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}