KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 5-coordinate geometry to two equivalent Cl(2) and three equivalent Cl(3) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded to three equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK3Cu tetrahedra.
KCuCl3 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 5-coordinate geometry to two equivalent Cl(2) and three equivalent Cl(3) atoms. There is one shorter (3.04 Å) and one longer (3.12 Å) K(1)-Cl(2) bond length. There are a spread of K(1)-Cl(3) bond distances ranging from 3.13-3.19 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one Cl(2), one Cl(3), and two equivalent Cl(1) atoms. The Cu(1)-Cl(2) bond length is 2.24 Å. The Cu(1)-Cl(3) bond length is 2.27 Å. There is one shorter (2.29 Å) and one longer (2.30 Å) Cu(1)-Cl(1) bond length. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent K(1) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded to three equivalent K(1) and one Cu(1) atom to form a mixture of distorted corner and edge-sharing ClK3Cu tetrahedra.