Materials Data on LiPH2O3 by Materials Project
LiH2PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PHO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent LiO4 tetrahedra. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H atom.