Materials Data on Ba6Zn7F26 by Materials Project

Abstract

Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.