Materials Data on Rb2NdBr5 by Materials Project

Abstract

Rb2NdBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.75 Å. Nd3+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.95–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4Nd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4Nd trigonal bipyramids.