Materials Data on MgBiAsO5 by Materials Project

Abstract

MgBiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.59 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi3+ atom.