Materials Data on Li6PClO5 by Materials Project

Abstract

Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.