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DOE OSTI2020

Materials Data on Mo4H8N2O13 by Materials Project

Mo4O13(NH4)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four ammonium molecules and one Mo4O13 ribbon oriented in the (0, 1, 0) direction. In the Mo4O13 ribbon, there are four 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 1.74–2.50 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 1.73–2.38 Å. In the third 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 1.73–2.37 Å. In the fourth 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 1.73–2.33 Å. There are thirteen 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 4-coordinate geometry to four 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. 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 bent 120 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 single-bond geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH8(NO2)2 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↗
DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4H2N2O13 by Materials Project

(Mo4NH2O13)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.69–2.11 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO5 trigonal bipyramid and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.26 Å. In the third 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 1.72–2.52 Å. In the fourth 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 1.70–2.52 Å. N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen 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 4-coordinate geometry to four Mo6+ atoms. 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 distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. 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 2-coordinate geometry to three 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 trigonal non-coplanar geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one N atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.

36 MATERIALS SCIENCE↗