Materials Data on MgMnAsO5 by Materials Project

Abstract

MgMnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.09 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mn3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mn3+ atoms.