Materials Data on Li5NiHO4 by Materials Project

Abstract

Li5NiHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. All Ni–O bond lengths are 1.87 Å. In the second Ni2+ site, Ni2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.88 Å) Ni–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–54°. In the second O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 48–58°. In the third O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.