Materials Data on Ni(AsO2)2 by Materials Project

Abstract

NiAs2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.14 Å) Ni–O bond lengths. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent As3+ atoms.