Materials Data on K3Tl(Cl3O)2 by Materials Project

Abstract

K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of sixteen water molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are four shorter (2.85 Å) and two longer (2.98 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.59 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.56 Å) and two longer (3.09 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.52 Å) and four longer (2.69 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Tl–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to five K and one Tl atom to form distorted ClK5Tl octahedra that share corners with two equivalent ClK5Tl octahedra, corners with four equivalent ClK4Tl square pyramids, edges with two equivalent ClK4Tl square pyramids, faces with two equivalent ClK5Tl octahedra, and faces with two equivalent ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 0–33°. In the second Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share corners with four equivalent ClK5Tl octahedra, a cornercorner with one ClK4Tl square pyramid, edges with two equivalent ClK5Tl octahedra, and edges with four ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share a cornercorner with one ClK4Tl square pyramid, edges with four equivalent ClK4Tl square pyramids, and faces with four equivalent ClK5Tl octahedra.