Materials Data on Cs2KNdI6 by Materials Project

Abstract

Cs2KNdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent NdI6 octahedra. All Cs–I bond lengths are 4.60 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent NdI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Nd3+ is bonded to six equivalent I1- atoms to form NdI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–I bond lengths are 3.11 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Nd3+ atom.