Materials Data on KLiMoO4 by Materials Project

Abstract

LiKMoO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.47 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom.