LiBF4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent B(1)F4 tetrahedra. B(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form BF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom.
LiBF4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent B(1)F4 tetrahedra. Both Li(1)-F(1) bond lengths are 1.84 Å. Both Li(1)-F(2) bond lengths are 1.86 Å. B(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form BF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. Both B(1)-F(1) bond lengths are 1.40 Å. Both B(1)-F(2) bond lengths are 1.40 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom.