Materials Data on CsNiPdF5 by Materials Project

Abstract

CsNiPdF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ni–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ni2+ atoms.