Materials Data on Na2Mo(HO2)2 by Materials Project

Abstract

Na2Mo(HO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.51 Å) and one longer (2.67 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.26–2.30 Å. Mo4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Mo4+ atom to form distorted edge-sharing ONa3Mo trigonal pyramids.