Materials Data on Na2MoH2O3F4 by Materials Project

Abstract

Na2MoH2O3F4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Na2MoH2O3F4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form NaO2F4 octahedra that share corners with five equivalent MoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Na–O bond length is 2.72 Å. There are a spread of Na–F bond distances ranging from 2.30–2.64 Å. Mo6+ is bonded to two O2- and four F1- atoms to form distorted MoO2F4 octahedra that share corners with five equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There is one shorter (1.73 Å) and one longer (1.74 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.96–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing FNa3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom.