Materials Data on Li4La3Nb12O36 by Materials Project
Li4La3Nb12O36 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.83 Å. In the second Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.72–2.82 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.71 Å. There are two 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 four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are three inequivalent Nb+4.92+ sites. In the first Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. In the second Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the third Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two LiO12 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two Nb+4.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb+4.92+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.92+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two Nb+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb+4.92+ atoms.