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DOE OSTI2020

Materials Data on KCuCl3 by Materials Project

KCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.73 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–2.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCuCl3 by Materials Project

KCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.21 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ClK3Cu tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KCuCl3 by Materials Project

KCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.40–3.47 Å. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–Cl bond lengths are 2.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗