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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga2Ag2Se3S by Materials Project

Ag2Ga2Se3S is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to three Se2- and one S2- atom to form AgSe3S tetrahedra that share corners with four equivalent AgSe3S tetrahedra and corners with eight equivalent GaSe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.69 Å) Ag–Se bond lengths. The Ag–S bond length is 2.57 Å. Ga3+ is bonded to three Se2- and one S2- atom to form GaSe3S tetrahedra that share corners with four equivalent GaSe3S tetrahedra and corners with eight equivalent AgSe3S tetrahedra. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. The Ga–S bond length is 2.33 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight SeGa2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with twelve SeGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgSeS by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgSeS by Materials Project

AgGaSSe is Stannite-like structured and crystallizes in the monoclinic Cc 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 2.67 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Ag–S bond lengths. 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 2.32 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.

36 MATERIALS SCIENCE↗