Materials Data on Ni(H2Cl)2 by Materials Project

Abstract

Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.