Materials Data on Na3Zn2(MoO4)3 by Materials Project

Abstract

Na3Zn2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Mo–O bond lengths are 1.88 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo+5.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mo+5.67+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mo+5.67+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing ONa2ZnMo tetrahedra.