Materials Data on KHo2CuS4 by Materials Project

Abstract

KHo2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.73 Å. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent HoS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cu–S bond lengths are 2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and four equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SK2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. In the second S2- site, S2- is bonded to two equivalent K1+, three equivalent Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with six SK2Ho4 octahedra, edges with seven SK2Ho4 octahedra, and a faceface with one SK2Ho3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and two equivalent Cu1+ atoms.