Materials Data on ZnNiAsO5 by Materials Project

Abstract

NiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.74 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni3+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni3+ and one Zn2+ atom.