Materials Data on Li5Cu3(TeO5)2 by Materials Project

Abstract

Li5Cu3(TeO5)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LiO6 pentagonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Cu+1.67+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu+1.67+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu+1.67+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu+1.67+, and one Te5+ atom.