Materials Data on KLiBeF4 by Materials Project
KLiBeF4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.85–2.97 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.88 Å) Li–F bond length. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one Be2+ atom.