Materials Data on CaZrTlF7 by Materials Project

CaZrTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.28–2.38 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+, one Zr4+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms.