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DOE OSTI2020

Materials Data on K4CdCl6 by Materials Project

K4CdCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.46 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.68 Å. Cl1- is bonded to five K1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCdCl3 by Materials Project

KCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.54 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.55–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗