Materials Data on GaAgSeS by Materials Project

Abstract

AgGaSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AgSe2S2 tetrahedra that share corners with four equivalent AgSe2S2 tetrahedra and corners with eight equivalent GaSe2S2 tetrahedra. Both Ag–Se bond lengths are 2.66 Å. Both Ag–S bond lengths are 2.60 Å. Ga3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form GaSe2S2 tetrahedra that share corners with four equivalent GaSe2S2 tetrahedra and corners with eight equivalent AgSe2S2 tetrahedra. Both Ga–Se bond lengths are 2.44 Å. Both Ga–S bond lengths are 2.33 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight equivalent SGa2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra.