Materials Data on KLiMoO5 by Materials Project
KLiMoO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.22 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K, one Li, and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Li, and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one Mo atom.