Materials Data on Ba3NiF12 by Materials Project

Abstract

Ba3NiF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ba–F bond lengths are 2.69 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent F atoms. All Ni–F bond lengths are 1.89 Å. There are three inequivalent F sites. In the first F site, F is bonded in an L-shaped geometry to two equivalent Ba atoms. In the second F site, F is bonded in a 2-coordinate geometry to one Ba and one F atom. The F–F bond length is 1.68 Å. In the third F site, F is bonded in a 1-coordinate geometry to three Ba and one Ni atom.