Materials Data on Mo2C5N3O14 by Materials Project
(MoC2NO6)4N2(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules; four carbon dioxide molecules; and two MoC2NO6 sheets oriented in the (0, 0, 1) direction. In each MoC2NO6 sheet, Mo+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N+0.33- is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom.