Materials Data on CuSe by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276285· OSTI ID:1276285

CuSe is Covellite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SeCu3Se tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cu2+ atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent SeCu3Se tetrahedra and corners with six equivalent SeCu5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Cu2+ and one Se2- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with six equivalent SeCu3Se tetrahedra, and corners with three equivalent SeCu5 trigonal bipyramids. The Se–Se bond length is 2.43 Å.

• 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: 1276285
• Report Number(s): mp-571486
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Se
CuSe
crystal structure