Materials Data on Cu2GeSe3 by Materials Project

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

DOI:https://doi.org/10.17188/1208358· OSTI ID:1208358

Cu2GeSe3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent GeSe4 tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten equivalent CuSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.54 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.

• 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: 1208358
• Report Number(s): mp-4728
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Se
Cu2GeSe3
crystal structure