Materials Data on LiBC2(O2F)2 by Materials Project
LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.27 Å) Li–O bond lengths. Both Li–F bond lengths are 2.11 Å. B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. Both B–O bond lengths are 1.53 Å. Both B–F bond lengths are 1.39 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.