Materials Data on LaF3 by Materials Project

Abstract

LaF3 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve F1- atoms to form a mixture of face, edge, and corner-sharing LaF12 cuboctahedra. There are a spread of La–F bond distances ranging from 2.53–2.79 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a 12-coordinate geometry to four La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms.