Materials Data on Li6La3Nb2O12 by Materials Project

Abstract

Li6La3Nb2O12 crystallizes in the cubic I2_13 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 1.93–2.66 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 1.92–2.54 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.62 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Nb+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent La3+, and one Nb+4.50+ atom to form a mixture of distorted face, edge, and corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 1–57°.