Materials Data on MnZnAsO5 by Materials Project

Abstract

MnZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.88–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ 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 planar geometry to one Mn3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Zn2+ atom.