Materials Data on KTlS2 by Materials Project

Abstract

KTlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with four equivalent KS6 pentagonal pyramids, corners with six TlS4 tetrahedra, and edges with three TlS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.27–3.51 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.43 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four S2- atoms to form TlS4 tetrahedra that share corners with four equivalent KS6 pentagonal pyramids, corners with four TlS4 tetrahedra, and an edgeedge with one KS6 pentagonal pyramid. There are one shorter (2.56 Å) and three longer (2.57 Å) Tl–S bond lengths. In the second Tl3+ site, Tl3+ is bonded to four S2- atoms to form TlS4 tetrahedra that share corners with two equivalent KS6 pentagonal pyramids, corners with four TlS4 tetrahedra, and edges with two equivalent KS6 pentagonal pyramids. There are two shorter (2.56 Å) and two longer (2.57 Å) Tl–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Tl3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two Tl3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Tl3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two Tl3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Tl3+ atoms.