Materials Data on CuTeSe by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744906· OSTI ID:1744906

CuTeSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Te1- and three equivalent Se2- atoms to form CuTe3Se3 octahedra that share corners with twelve equivalent CuTe3Se3 octahedra, corners with three equivalent TeCu3Se tetrahedra, and corners with three equivalent SeCu3Te tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Cu–Te bond lengths are 2.72 Å. All Cu–Se bond lengths are 2.61 Å. Te1- is bonded to three equivalent Cu3+ and one Se2- atom to form distorted TeCu3Se tetrahedra that share corners with three equivalent CuTe3Se3 octahedra, corners with six equivalent TeCu3Se tetrahedra, and corners with nine equivalent SeCu3Te tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Te–Se bond length is 2.62 Å. Se2- is bonded to three equivalent Cu3+ and one Te1- atom to form distorted SeCu3Te tetrahedra that share corners with three equivalent CuTe3Se3 octahedra, corners with six equivalent SeCu3Te tetrahedra, and corners with nine equivalent TeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.

• 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: 1744906
• Report Number(s): mp-1225744
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Se-Te
CuTeSe
crystal structure