Materials Data on Cs4Cu3F10 by Materials Project

Abstract

Cs4Cu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.13 Å) and one longer (2.52 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to three F1- atoms. There are a spread of Cs–F bond distances ranging from 1.94–2.99 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 2.04–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.50 Å) and two longer (1.83 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cu2+, and one F1- atom. The F–F bond length is 1.80 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu2+, and two equivalent F1- atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cs1+ atoms.