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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo5N4O17 by Materials Project

Mo5NO16N2NO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, two nitroxyl molecules, and one Mo5NO16 cluster. In the Mo5NO16 cluster, there are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) N–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2N2O7 by Materials Project

(Mo2NO7)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one Mo2NO7 cluster. In the Mo2NO7 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.28 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.01 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two 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 single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mo6+ and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(NO5)2 by Materials Project

Mo3O10N2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Mo3O10 ribbons oriented in the (0, 0, 1) direction. In each Mo3O10 ribbon, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.15 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. 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 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(NO5)2 by Materials Project

Mo3O10N2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonia molecules and two Mo3O10 ribbons oriented in the (1, 0, 0) direction. In each Mo3O10 ribbon, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three 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 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NO7 by Materials Project

Mo2NO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2NO7 sheet oriented in the (1, 1, -1) direction. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.56 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.16 Å. In the third 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 1.71–2.38 Å. In the fourth 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 1.71–2.30 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.80 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. In the third N5+ site, N5+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.83 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo+4.50+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one N5+ atom. 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 trigonal non-coplanar geometry to three Mo+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6NO18 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(NO2)2 by Materials Project

MoO4N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules and two MoNO4 ribbons oriented in the (1, 0, 0) direction. In each MoNO4 ribbon, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.14 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3(NO5)2 by Materials Project

Mo3(NO5)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Mo3(NO5)2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.94 Å) Mo–O bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one N1+ atom. 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 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(NO4)2 by Materials Project

MoO2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoO2(NO3)2 ribbons oriented in the (0, 1, 0) direction. Mo6+ is bonded to seven O2- atoms to form distorted corner-sharing MoO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. 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 distorted linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2N2O7 by Materials Project

(MoO3)4N2(NO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitroxyl molecules, and one MoO3 cluster. In the MoO3 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3N2O11 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↗