Materials Data on KCaCl3 by Materials Project

Abstract

KCaCl3 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 CaCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.75–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ca–Cl bond lengths. 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 Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.