Materials Data on Ba2TlF7 by Materials Project

Abstract

Ba2TlF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.99 Å. Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.19–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Tl3+ atom. In the third F1- site, F1- is bonded to three Ba2+ and one Tl3+ atom to form distorted corner-sharing FBa3Tl tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tl3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tl3+ atom.