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DOE OSTI2020

Materials Data on NbH8N2O2F5 by Materials Project

NbOF5(NH3)2H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four water molecules, and four NbOF5 clusters. In each NbOF5 cluster, Nb5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.96–2.26 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NbH8N2OF5 by Materials Project

(NH4)2NbOF5 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight NbOF5 clusters. In each NbOF5 cluster, Nb5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.97–2.20 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NbH2N2OF5 by Materials Project

NbF5NHNHO crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four niobium pentafluoride molecules, and four nitroxyl molecules.

36 MATERIALS SCIENCE↗