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DOE OSTI2019

Materials Data on Mo3NO9 by Materials Project

(MoO3)6N2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two ammonia molecules and one MoO3 framework. In the MoO3 framework, Mo5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mo3NO9 by Materials Project

(MoO3)6N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four ammonia molecules and two MoO3 sheets oriented in the (1, 0, 0) direction. In each MoO3 sheet, there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗