Materials Data on K2Na3TlO4 by Materials Project
K2Na3TlO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent TlO4 tetrahedra, corners with ten NaO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent TlO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one KO6 octahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent TlO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, edges with two equivalent KO6 octahedra, an edgeedge with one TlO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.25–2.51 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with six NaO4 tetrahedra, edges with two equivalent KO6 octahedra, and edges with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Tl–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one Tl3+ atom.