Materials Data on MgMoO9 by Materials Project

Abstract

MgMoO9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgMoO9 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.55 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.55 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom.