Materials Data on CsK4TlO4 by Materials Project

Abstract

CsK4TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, corners with six KO4 tetrahedra, corners with six equivalent KO4 trigonal pyramids, and an edgeedge with one TlO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.27 Å. There are four inequivalent K1+ sites. In the first 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 2.75–2.81 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with three equivalent CsO4 tetrahedra, corners with five KO4 tetrahedra, corners with three equivalent KO4 trigonal pyramids, and an edgeedge with one TlO4 tetrahedra. 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 trigonal pyramids that share corners with two equivalent TlO4 tetrahedra, corners with four KO4 tetrahedra, corners with six equivalent CsO4 tetrahedra, an edgeedge with one KO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.65–2.81 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with three equivalent CsO4 tetrahedra, corners with five KO4 tetrahedra, a cornercorner with one KO4 trigonal pyramid, an edgeedge with one TlO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one CsO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of Tl–O bond distances ranging from 2.21–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three K1+, and one Tl3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form distorted corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four K1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four K1+, and one Tl3+ atom.