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All sourcesNASA NTRSDOE OSTI
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 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 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↗