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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoN2O3F2 by Materials Project

(Mo(OF)2)2N2(NO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitroxyl molecules, and four Mo(OF)2 clusters. In each Mo(OF)2 cluster, Mo6+ is bonded in a distorted tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Mo–O bond length. There is one shorter (1.89 Å) and one longer (1.92 Å) Mo–F bond length. There are two 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2N3O4F5 by Materials Project

(Mo2O4F5)2(N2)3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and two Mo2O4F5 clusters. In each Mo2O4F5 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.19 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.18 Å) Mo–F bond lengths. There are three 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 water-like geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗