Materials Data on Cs2TiCu3F12 by Materials Project

Abstract

Cs2TiCu3F12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.47 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. All Ti–F bond lengths are 1.90 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent TiF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Cu–F bond distances ranging from 1.92–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent TiF6 octahedra and corners with four CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Cu2+ atom.