Materials Data on Mn2Mo2NO10 by Materials Project

Abstract

Mo2Mn2NO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (3.05 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Mn+5.50+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Mn+5.50+ atoms.