Search NASA⌕ Search

SEARCH · Search NASA

Results for “GaCuS2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaCuS2 by Materials Project

CuGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuS2 by Materials Project

CuGaS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent GaS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one GaS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. Ga3+ is bonded to six S2- atoms to form distorted GaS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent GaS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SGa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗