Materials Data on K3Th2Cu3S7 by Materials Project

Abstract

K3Th2Cu3S7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.61 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share a cornercorner with one ThS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with four CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Th–S bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ThS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ThS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.34 Å) and three longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent K1+, one Th4+, and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–71°. In the fourth S2- site, S2- is bonded to three K1+, two equivalent Th4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SK3Th2Cu octahedra. The corner-sharing octahedra tilt angles range from 5–54°.