Materials Data on MgMo2(NO5)2 by Materials Project

Abstract

Mg(MoO5)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and two Mg(MoO5)2 sheets oriented in the (0, 1, 0) direction. In each Mg(MoO5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.44 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mo–O bond distances ranging from 1.71–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one O2- atom.