Materials Data on Na5GdO4 by Materials Project

Abstract

Na5GdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.40 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.42 Å) and one longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.48 Å. Gd3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Gd–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa3Gd trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–87°. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with seven ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, an edgeedge with one ONa5Gd octahedra, and an edgeedge with one ONa3Gd trigonal pyramid. The corner-sharing octahedra tilt angles range from 41–67°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with five ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, and an edgeedge with one ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 52–65°.