Materials Data on Na5Y(MoO4)4 by Materials Project

Abstract

Na5Y(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Y–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra.