Materials Data on Rb2CuCl3 by Materials Project

Abstract

Rb2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight RbCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.33–3.42 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with six RbCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten RbCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.28–3.38 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four RbCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.46 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 13–60°. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–61°.