Materials Data on CsNiF3 by Materials Project

Abstract

CsNiF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent NiF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (3.18 Å) and six longer (3.38 Å) Cs–F bond lengths. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. All Ni–F bond lengths are 2.04 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.