Materials Data on Ba2Zn2ClF7 by Materials Project
Ba2Zn2F7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.68–2.72 Å. In the second 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 2.78–3.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.58 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing ZnClF5 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. The Zn–Cl bond length is 2.55 Å. There are a spread of Zn–F bond distances ranging from 2.03–2.09 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Zn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent 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.