DOI: 10.17188/1304292
title: Materials Data on Li2La3Ti2Nb2O13 by Materials Project

description: Li2La3Ti2Nb2O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.06–2.69 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 2.04–2.69 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 twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.89 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 five LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.93 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 five LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.93 Å. There are two inequivalent Ti4+ sites. In the first 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 eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second 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 eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ti4+, and one Nb+3.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Li1+ and one Nb+3.50+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Li1+ and one Nb+3.50+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two equivalent Nb+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ti4+, and one Nb+3.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms.