Materials Data on RbGd2CuS4 by Materials Project

Abstract

RbGd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.77 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three equivalent GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Gd–S bond distances ranging from 2.74–2.87 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.34 Å) and two longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SRb2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 4–46°. In the second S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with six SRb2Gd4 octahedra, edges with seven SRb2Gd4 octahedra, and a faceface with one SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.