Materials Data on NaFe2Mo2H3O10 by Materials Project
NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. There are three 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 single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe2+ atom.