Materials Data on FeMoHSeO7 by Materials Project
MoFeHSeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent H1+ atoms. 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 bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Fe3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Se4+ atom.