Materials Data on Cs2Cu3NiF10 by Materials Project
Cs2NiCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.16 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 2.00–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.91–2.45 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.