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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2C4NO7 by Materials Project

Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2C4NO7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗