Materials Data on K2NdBr5 by Materials Project

Abstract

K2NdBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.59 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 2.96–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Nd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Nd trigonal bipyramids.