Materials Data on LiBH4C2(O3F)2 by Materials Project

Abstract

LiBC2H4(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiBC2H4(O3F)2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. B3+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) B–O bond length. Both B–F bond lengths are 1.39 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. There are two 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 B3+ atom.