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DOE OSTI2020

Materials Data on KTlCl4 by Materials Project

KTlCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (3.28 Å) and four longer (3.37 Å) K–Cl bond lengths. Tl3+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Tl–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TlCl6 by Materials Project

K3TlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.95 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to five K1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlCl3 by Materials Project

KTlCl3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.

36 MATERIALS SCIENCE↗