K2PS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent S(4), two equivalent S(6), and three equivalent S(5) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one P(2), one S(1), one S(2), one S(3), one S(4), one S(5), and two equivalent S(6) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4), one S(5), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one K(4), one S(1), one S(2), and one S(3) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(1), and one P(2) atom. In the second S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(3), and one P(1) atom. In the third S site, S(5) is bonded in a 5-coordinate geometry to one K(4), three equivalent K(3), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(3), two equivalent K(4), and one P(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. In the sixth S site, S(2) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom.
K2PS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There is one shorter (3.30 Å) and one longer (3.39 Å) K(1)-S(1) bond length. There is one shorter (3.27 Å) and one longer (3.40 Å) K(1)-S(2) bond length. There is one shorter (3.23 Å) and one longer (3.31 Å) K(1)-S(3) bond length. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(2) atoms. The K(2)-S(3) bond length is 3.38 Å. The K(2)-S(4) bond length is 3.30 Å. The K(2)-S(6) bond length is 3.25 Å. There is one shorter (3.30 Å) and one longer (3.49 Å) K(2)-S(1) bond length. There is one shorter (3.25 Å) and one longer (3.56 Å) K(2)-S(2) bond length. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent S(4), two equivalent S(6), and three equivalent S(5) atoms. There is one shorter (3.28 Å) and one longer (3.39 Å) K(3)-S(4) bond length. There is one shorter (3.37 Å) and one longer (3.44 Å) K(3)-S(6) bond length. There are a spread of K(3)-S(5) bond distances ranging from 3.27-3.50 Å. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to one P(2), one S(1), one S(2), one S(3), one S(4), one S(5), and two equivalent S(6) atoms. The K(4)-P(2) bond length is 3.43 Å. The K(4)-S(1) bond length is 3.46 Å. The K(4)-S(2) bond length is 3.64 Å. The K(4)-S(3) bond length is 3.27 Å. The K(4)-S(4) bond length is 3.29 Å. The K(4)-S(5) bond length is 3.31 Å. There is one shorter (3.22 Å) and one longer (3.24 Å) K(4)-S(6) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(4), one S(5), and one S(6) atom. The P(1)-S(4) bond length is 2.04 Å. The P(1)-S(5) bond length is 2.03 Å. The P(1)-S(6) bond length is 2.05 Å. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one K(4), one S(1), one S(2), and one S(3) atom. The P(2)-S(1) bond length is 2.04 Å. The P(2)-S(2) bond length is 2.04 Å. The P(2)-S(3) bond length is 2.04 Å. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(1), and one P(2) atom. In the second S site, S(4) is bonded in a 5-coordinate geometry to one K(2), one K(4), two equivalent K(3), and one P(1) atom. In the third S site, S(5) is bonded in a 5-coordinate geometry to one K(4), three equivalent K(3), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(3), two equivalent K(4), and one P(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom. In the sixth S site, S(2) is bonded in a 6-coordinate geometry to one K(4), two equivalent K(1), two equivalent K(2), and one P(2) atom.