Materials Data on Na3MoO4 by Materials Project

Abstract

Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra.