DOI: 10.17188/1296543
title: Materials Data on Li4La5Ti6Nb2O26 by Materials Project

description: Li4La5Ti6Nb2O26 crystallizes in the orthorhombic Cmmm 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 2.00–2.64 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 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 six TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.80–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five TiO6 octahedra and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ti4+ atom to form distorted OLi4Ti trigonal bipyramids that share corners with four equivalent OLi4Nb square pyramids, edges with two equivalent OLi4Nb square pyramids, and edges with two equivalent OLi4Ti trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, one Ti4+, and one Nb+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.50+ atom to form distorted OLi4Nb square pyramids that share corners with four equivalent OLi4Ti trigonal bipyramids, edges with two equivalent OLi4Nb square pyramids, and edges with two equivalent OLi4Ti trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one Nb+4.50+ atom.