Materials Data on Li4Cu4Cl10O by Materials Project

Abstract

Li4Cu4OCl10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–Cl bond distances ranging from 2.41–3.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.49–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.23–2.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.78 Å. O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with two equivalent ClLi3Cu trigonal pyramids. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded to three Li1+ and one Cu2+ atom to form distorted ClLi3Cu trigonal pyramids that share a cornercorner with one OCu4 tetrahedra and corners with two equivalent ClLi3Cu trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.