Materials Data on LiNiP2O7 by Materials Project

Abstract

LiNiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom.