Materials Data on Rb2AgCl3 by Materials Project
Rb2AgCl3 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 seven RbCl7 pentagonal bipyramids, edges with seven RbCl7 pentagonal bipyramids, edges with four equivalent AgCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.35–3.49 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with three equivalent RbCl7 pentagonal bipyramids, corners with four equivalent AgCl4 tetrahedra, edges with eleven RbCl7 pentagonal bipyramids, and edges with three equivalent AgCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.29–3.59 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.61–2.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 23–54°. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 53–54°.