Materials Data on Li3La5Ti6Nb2O26 by Materials Project

Abstract

Li3La5Ti6Nb2O26 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.07 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. 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 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 2.62–2.79 Å. In the second 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 2.59–2.83 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 2.76–2.80 Å. There are three inequivalent Ti4+ sites. In the first 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. 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 0–8°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. In the third 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 0–8°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. 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 distorted linear geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti tetrahedra that share corners with five OLi3Ti tetrahedra and edges with two OLi3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four 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 to three Li1+ and one Nb5+ atom to form distorted OLi3Nb tetrahedra that share corners with five OLi3Ti tetrahedra and edges with two OLi3Nb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. 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 two La3+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms.