Materials Data on Mg(AgO2)2 by Materials Project

Abstract

Mg(AgO2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.71 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.11–2.28 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.02–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids.