Materials Data on K5TlO4 by Materials Project
K5TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, and an edgeedge with one TlO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.08 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Tl3+ atom.