Materials Data on Rb2AgI3 by Materials Project
Rb2AgI3 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 I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with seven RbI7 pentagonal bipyramids, edges with seven RbI7 pentagonal bipyramids, edges with four equivalent AgI4 tetrahedra, and faces with two equivalent RbI7 pentagonal bipyramids. There are a spread of Rb–I bond distances ranging from 3.75–3.86 Å. In the second Rb1+ site, Rb1+ is bonded to seven I1- atoms to form distorted RbI7 pentagonal bipyramids that share corners with three equivalent RbI7 pentagonal bipyramids, corners with four equivalent AgI4 tetrahedra, edges with eleven RbI7 pentagonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–4.03 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four equivalent RbI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven RbI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing IRb5Ag octahedra. The corner-sharing octahedral tilt angles are 24°. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.