Materials Data on CuSe2 by Materials Project

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

DOI:https://doi.org/10.17188/1198989· OSTI ID:1198989

The Materials Project

CuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra and corners with six equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Cu–Se bond lengths are 2.58 Å. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra and corners with fifteen equivalent SeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 77°. The Se–Se bond length is 2.38 Å.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1198989
• Report Number(s): mp-2280
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuSe2
Cu-Se