DOI: 10.17188/1296541
title: Materials Data on Li7Nb12O24 by Materials Project

description: Li7Nb12O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. There are six inequivalent Nb+3.42+ sites. In the first Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the second Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.13–2.16 Å. In the third Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the fourth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the fifth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the sixth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms.