Materials Data on Na(Mo2O3)2 by Materials Project

Abstract

NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 3.05 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.15 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.75+ atoms.