Materials Data on Li2P(HO)6 by Materials Project

Abstract

Li2P(HO)6 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.98 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. All Li–O bond lengths are 2.21 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P4+ atom.