Materials Data on Ga2CuAgS4 by Materials Project

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

DOI:https://doi.org/10.17188/1731420· OSTI ID:1731420

AgCuGa2S4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight GaS4 tetrahedra. All Ag–S bond lengths are 2.54 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight GaS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form corner-sharing SGa2CuAg 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: 1731420
• Report Number(s): mp-1224814
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Cu-Ga-S
Ga2CuAgS4
crystal structure