KCuZrS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom.
KCuZrS3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Both K(1)-S(1) bond lengths are 3.17 Å. There are four shorter (3.28 Å) and two longer (3.47 Å) K(1)-S(2) bond lengths. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with two equivalent Zr(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Both Zr(1)-S(1) bond lengths are 2.61 Å. All Zr(1)-S(2) bond lengths are 2.59 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Zr(1)S6 octahedra. Both Cu(1)-S(1) bond lengths are 2.32 Å. Both Cu(1)-S(2) bond lengths are 2.28 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Zr(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent K(1), two equivalent Zr(1), and one Cu(1) atom.