Materials Data on MgBiAsO6 by Materials Project

Abstract

MgBiAsO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.23 Å) and three longer (2.34 Å) Bi–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.