Materials Data on Ba3PtF12 by Materials Project

Abstract

Ba3PtF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Ba–F bond lengths are 2.66 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.03 Å. Pt6+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pt–F bond lengths are 1.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and one F1- atom. The F–F bond length is 2.11 Å. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and two F1- atoms. The F–F bond length is 1.65 Å. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Pt6+ atom.