Materials Data on RbEr2Cu3S5 by Materials Project

RbEr2Cu3S5 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 3.29–3.47 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Er–S bond distances ranging from 2.66–2.79 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 corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–S bond distances ranging from 2.35–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.28 Å) and two longer (2.59 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SRbEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Er3+, and three Cu1+ atoms.