Materials Data on Rb2NdI5 by Materials Project

Abstract

Rb2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.05 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.18–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Nd trigonal bipyramids.