Materials Data on Mo6NO18 by Materials Project

Abstract

(MoO3)12N2 crystallizes in the trigonal P3 space group. The structure is three-dimensional and consists of one ammonia molecule and one MoO3 framework. In the MoO3 framework, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.50+ atoms. There are one shorter (1.75 Å) and one longer (2.47 Å) O–Mo bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. The O–Mo bond length is 1.70 Å.