Materials Data on K2NdF5 by Materials Project

Abstract

K2NdF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.94 Å. Nd3+ is bonded to seven F1- atoms to form distorted edge-sharing NdF7 pentagonal bipyramids. There are a spread of Nd–F bond distances ranging from 2.29–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing FK2Nd2 tetrahedra.