Materials Data on K2NaTlO3 by Materials Project
K2NaTlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. Tl3+ is bonded to four O2- atoms to form distorted TlO4 tetrahedra that share corners with five equivalent NaO4 tetrahedra and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.13–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+, one Na1+, and one Tl3+ atom to form distorted corner-sharing OK4NaTl octahedra. The corner-sharing octahedra tilt angles range from 65–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Na1+, and two equivalent Tl3+ atoms.