Materials Data on LiBH2OF4 by Materials Project
LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are two 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. O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.