Materials Data on Na5GdO4 by Materials Project

Abstract

Na5GdO4 is Spinel-like structured and 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 to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with eight NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°.