Materials Data on LiNiBP2H6O11 by Materials Project

Abstract

LiNiBP2H6O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.09–2.13 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent BO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Ni2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom.