DOI: 10.17188/1276464
title: Materials Data on Cs7Cu6F19 by Materials Project

description: Cs7Cu6F19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.29 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three CuF6 octahedra, faces with five CsF12 cuboctahedra, and faces with seven CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cs–F bond distances ranging from 3.08–3.50 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.47 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with two equivalent CsF12 cuboctahedra, corners with six equivalent CuF6 octahedra, faces with six equivalent CsF12 cuboctahedra, and faces with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Cs–F bond distances ranging from 3.07–3.39 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CsF12 cuboctahedra, corners with three CuF6 octahedra, faces with four CsF12 cuboctahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, faces with three equivalent CsF12 cuboctahedra, and faces with two CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one CsF12 cuboctahedra, corners with two equivalent CuF6 octahedra, faces with three CsF12 cuboctahedra, and a faceface with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–F bond distances ranging from 1.90–2.52 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu2+ atoms. In the tenth F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Cu2+ atoms.