KSbSe2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(7), one Se(8), two equivalent Se(2), and two equivalent Se(5) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), one Se(5), two equivalent Se(1), and two equivalent Se(8) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), one Se(8), two equivalent Se(3), and two equivalent Se(6) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one Se(2), one Se(5), one Se(6), two equivalent Se(4), and two equivalent Se(7) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted rectangular see-saw-like geometry to one Se(1), one Se(2), one Se(4), and one Se(5) atom. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to one Se(3), one Se(6), one Se(7), and one Se(8) atom. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), one Se(4), and one Se(7) atom. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one Se(1), one Se(5), one Se(6), and one Se(8) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sb(1), and one Sb(4) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(2), one K(4), two equivalent K(1), one Sb(1), and one Sb(3) atom. In the third Se site, Se(3) is bonded to one K(2), two equivalent K(3), one Sb(2), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one K(3), two equivalent K(4), one Sb(1), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one K(2), one K(4), two equivalent K(1), one Sb(1), and one Sb(4) atom. In the sixth Se site, Se(6) is bonded to one K(4), two equivalent K(3), one Sb(2), and one Sb(4) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se site, Se(7) is bonded to one K(1), two equivalent K(4), one Sb(2), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sb(2), and one Sb(4) atom.
KSbSe2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(7), one Se(8), two equivalent Se(2), and two equivalent Se(5) atoms. The K(1)-Se(1) bond length is 3.79 Å. The K(1)-Se(7) bond length is 3.34 Å. The K(1)-Se(8) bond length is 3.45 Å. There is one shorter (3.30 Å) and one longer (3.54 Å) K(1)-Se(2) bond length. There is one shorter (3.25 Å) and one longer (3.29 Å) K(1)-Se(5) bond length. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(3), one Se(5), two equivalent Se(1), and two equivalent Se(8) atoms. The K(2)-Se(2) bond length is 3.45 Å. The K(2)-Se(3) bond length is 3.34 Å. The K(2)-Se(5) bond length is 3.78 Å. There is one shorter (3.25 Å) and one longer (3.29 Å) K(2)-Se(1) bond length. There is one shorter (3.30 Å) and one longer (3.54 Å) K(2)-Se(8) bond length. In the third K site, K(3) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), one Se(8), two equivalent Se(3), and two equivalent Se(6) atoms. The K(3)-Se(1) bond length is 3.36 Å. The K(3)-Se(4) bond length is 3.46 Å. The K(3)-Se(8) bond length is 3.60 Å. There is one shorter (3.35 Å) and one longer (3.37 Å) K(3)-Se(3) bond length. There is one shorter (3.34 Å) and one longer (3.50 Å) K(3)-Se(6) bond length. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one Se(2), one Se(5), one Se(6), two equivalent Se(4), and two equivalent Se(7) atoms. The K(4)-Se(2) bond length is 3.63 Å. The K(4)-Se(5) bond length is 3.35 Å. The K(4)-Se(6) bond length is 3.46 Å. There is one shorter (3.34 Å) and one longer (3.50 Å) K(4)-Se(4) bond length. There is one shorter (3.36 Å) and one longer (3.37 Å) K(4)-Se(7) bond length. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted rectangular see-saw-like geometry to one Se(1), one Se(2), one Se(4), and one Se(5) atom. The Sb(1)-Se(1) bond length is 3.02 Å. The Sb(1)-Se(2) bond length is 2.58 Å. The Sb(1)-Se(4) bond length is 2.84 Å. The Sb(1)-Se(5) bond length is 2.57 Å. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to one Se(3), one Se(6), one Se(7), and one Se(8) atom. The Sb(2)-Se(3) bond length is 2.57 Å. The Sb(2)-Se(6) bond length is 2.59 Å. The Sb(2)-Se(7) bond length is 2.83 Å. The Sb(2)-Se(8) bond length is 3.00 Å. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), one Se(4), and one Se(7) atom. The Sb(3)-Se(2) bond length is 2.99 Å. The Sb(3)-Se(3) bond length is 2.84 Å. The Sb(3)-Se(4) bond length is 2.58 Å. The Sb(3)-Se(7) bond length is 2.57 Å. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one Se(1), one Se(5), one Se(6), and one Se(8) atom. The Sb(4)-Se(1) bond length is 2.57 Å. The Sb(4)-Se(5) bond length is 3.03 Å. The Sb(4)-Se(6) bond length is 2.84 Å. The Sb(4)-Se(8) bond length is 2.58 Å. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sb(1), and one Sb(4) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(2), one K(4), two equivalent K(1), one Sb(1), and one Sb(3) atom. In the third Se site, Se(3) is bonded to one K(2), two equivalent K(3), one Sb(2), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one K(3), two equivalent K(4), one Sb(1), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one K(2), one K(4), two equivalent K(1), one Sb(1), and one Sb(4) atom. In the sixth Se site, Se(6) is bonded to one K(4), two equivalent K(3), one Sb(2), and one Sb(4) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se site, Se(7) is bonded to one K(1), two equivalent K(4), one Sb(2), and one Sb(3) atom to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), one Sb(2), and one Sb(4) atom.