Materials Data on LaB3F12 by Materials Project

Abstract

LaB3F12 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.62 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.36 Å) and three longer (1.44 Å) B–F bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.36 Å) and three longer (1.43 Å) B–F bond length. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one La3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one La3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. The F–B bond length is 1.43 Å. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom.