Materials Data on LiTi3Nb(CuO4)3 by Materials Project

Abstract

LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom to form distorted edge-sharing OLiTiNbCu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cu2+ atom to form distorted edge-sharing OLiTi2Cu trigonal pyramids.