Materials Data on K2TlCl5O2 by Materials Project

Abstract

K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.64 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.15–3.57 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Cl atom. The O–Cl bond length is 2.39 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K, one Tl, and one O atom. In the fourth Cl site, Cl is bonded to two equivalent K, one Tl, and one O atom to form distorted corner-sharing ClK2TlO trigonal pyramids. In the fifth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom.