Materials Data on Hf2Ag3F14 by Materials Project

Abstract

Hf2Ag3F14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with three equivalent AgF6 octahedra and a cornercorner with one HfF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Hf–F bond distances ranging from 1.95–2.15 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent HfF7 pentagonal bipyramids. There are four shorter (2.13 Å) and two longer (2.45 Å) Ag–F bond lengths. In the second Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.05–2.21 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Hf4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Hf4+ and one Ag2+ atom.