Materials Data on Mo3Se(NO6)2 by Materials Project

Abstract

(MoO3)3N2SeO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonia molecules; two SeO3 clusters; and two MoO3 sheets oriented in the (0, 0, 1) direction. In each SeO3 cluster, Se2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.63 Å. O2- is bonded in a single-bond geometry to one Se2- atom. In each MoO3 sheet, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.