Materials Data on MoH6NO3F2 by Materials Project

Abstract

MoH2O3F2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MoH2O3F2 ribbons oriented in the (0, 0, 1) direction. In each MoH2O3F2 ribbon, Mo5+ 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 1.71–2.33 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mo–F bond lengths. 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mo5+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom.