Materials Data on Na2Sb4O11 by Materials Project

Abstract

Na2Sb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sb5+ atoms.