Materials Data on Mg2TaAgO6 by Materials Project

Abstract

Mg2TaAgO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.63 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.02–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mg2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ag3+ atoms to form corner-sharing OMg2Ag2 tetrahedra.