Materials Data on NiH2SeO5 by Materials Project

Abstract

NiH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one Se6+ atom.