Materials Data on MoH8N2O5F2 by Materials Project
MoN2H8O5F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoN2H8O5F2 clusters. Mo6+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. There are one shorter (1.99 Å) and one longer (2.12 Å) Mo–F bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. In the second N1- site, N1- is bonded in a distorted tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.60 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.49 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the fifth 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 1-coordinate geometry to one Mo6+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.