Materials Data on LaF3 by Materials Project

Abstract

LaF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.98 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six La3+ and six equivalent F1- atoms to form face-sharing FLa6F6 cuboctahedra. All F–F bond lengths are 2.57 Å. In the second F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four La3+ and one F1- atom.