Materials Data on CsKICl by Materials Project

Abstract

CsKICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form CsI2Cl4 octahedra that share corners with six equivalent CsI2Cl4 octahedra, edges with four equivalent CsI2Cl4 octahedra, and edges with eight equivalent KI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.75 Å. All Cs–Cl bond lengths are 3.53 Å. K1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form KI4Cl2 octahedra that share corners with six equivalent KI4Cl2 octahedra, edges with four equivalent KI4Cl2 octahedra, and edges with eight equivalent CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.53 Å. Both K–Cl bond lengths are 3.75 Å. I1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form ICs2K4 octahedra that share corners with six equivalent ICs2K4 octahedra, edges with four equivalent ICs2K4 octahedra, and edges with eight equivalent ClCs4K2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Cs1+ and two equivalent K1+ atoms to form ClCs4K2 octahedra that share corners with six equivalent ClCs4K2 octahedra, edges with four equivalent ClCs4K2 octahedra, and edges with eight equivalent ICs2K4 octahedra. The corner-sharing octahedral tilt angles are 0°.