DOI: 10.17188/1295800
title: Materials Data on Na5TlO4 by Materials Project

description: Na5TlO4 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 NaO4 trigonal pyramids that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one TlO4 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 2.32–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, corners with eight NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent TlO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent TlO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one TlO4 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 2.33–2.43 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with six NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three NaO4 trigonal pyramids. There are a spread of Tl–O bond distances ranging from 2.18–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl3+ atom to form a mixture of distorted corner and edge-sharing ONa5Tl octahedra. The corner-sharing octahedra tilt angles range from 48–57°. In the second O2- site, O2- is bonded to five Na1+ and one Tl3+ atom to form a mixture of distorted corner and edge-sharing ONa5Tl octahedra. The corner-sharing octahedra tilt angles range from 48–58°. In the third O2- site, O2- is bonded to five Na1+ and one Tl3+ atom to form a mixture of distorted corner and edge-sharing ONa5Tl octahedra. The corner-sharing octahedra tilt angles range from 54–59°. In the fourth O2- site, O2- is bonded to five Na1+ and one Tl3+ atom to form a mixture of corner and edge-sharing ONa5Tl octahedra. The corner-sharing octahedra tilt angles range from 51–59°.