KGaS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form corner-sharing GaS4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing GaS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ga(1), and one Ga(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ga(1), and one Ga(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ga(2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ga(1) atoms.
KGaS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. The K(1)-S(2) bond length is 3.21 Å. The K(1)-S(3) bond length is 3.24 Å. The K(1)-S(4) bond length is 3.32 Å. The K(1)-S(5) bond length is 3.31 Å. Both K(1)-S(1) bond lengths are 3.31 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. The K(2)-S(2) bond length is 3.19 Å. The K(2)-S(3) bond length is 3.22 Å. The K(2)-S(4) bond length is 3.28 Å. The K(2)-S(5) bond length is 3.29 Å. There is one shorter (3.28 Å) and one longer (3.29 Å) K(2)-S(1) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form corner-sharing GaS4 tetrahedra. The Ga(1)-S(1) bond length is 2.27 Å. The Ga(1)-S(2) bond length is 2.29 Å. The Ga(1)-S(3) bond length is 2.30 Å. The Ga(1)-S(5) bond length is 2.27 Å. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing GaS4 tetrahedra. The Ga(2)-S(1) bond length is 2.27 Å. The Ga(2)-S(2) bond length is 2.29 Å. The Ga(2)-S(3) bond length is 2.30 Å. The Ga(2)-S(4) bond length is 2.27 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ga(1), and one Ga(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ga(1), and one Ga(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ga(2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ga(1) atoms.