Materials Data on Li3La5Ti6Nb2O26 by Materials Project

Abstract

Li3La5Ti6Nb2O26 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.68 Å. In the second 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 1.96–2.69 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 eight LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.91 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, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.88 Å. In the third 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 2.68–2.90 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 five TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.26 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one Nb5+ atom to form distorted OLi3Nb trigonal pyramids that share corners with four equivalent OLi3Ti tetrahedra, a cornercorner with one OLi3Nb trigonal pyramid, an edgeedge with one OLi3Ti tetrahedra, and an edgeedge with one OLi3Nb trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti tetrahedra that share a cornercorner with one OLi3Ti tetrahedra, corners with four equivalent OLi3Nb trigonal pyramids, an edgeedge with one OLi3Ti tetrahedra, and an edgeedge with one OLi3Nb trigonal pyramid.