Materials Data on Li2Cu7F16 by Materials Project

Abstract

Li2Cu7F16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.70 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.59 Å. In the third Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cu–F bond distances ranging from 1.92–2.58 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.95–2.14 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Cu2+ atoms to form distorted corner-sharing FLiCu3 tetrahedra.