Materials Data on GaCu3HgSe4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713913· OSTI ID:1713913

Cu3HgGaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.53 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.69 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Hg2+, and one Ga3+ atom.

• 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: 1713913
• Report Number(s): mp-1181331
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-Hg-Se
GaCu3HgSe4
crystal structure