Materials Data on NdF3 by Materials Project

Abstract

NdF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Nd3+ and one F1- atom. The F–F bond length is 2.52 Å. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Nd3+ atoms. In the third F1- site, F1- is bonded to six Nd3+ and six equivalent F1- atoms to form face-sharing FNd6F6 cuboctahedra.