Materials Data on K2PrBr5 by Materials Project

Abstract

K2PrBr5 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 3.39–3.65 Å. Pr3+ is bonded to seven Br1- atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.97–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pr3+ atom.