DOI: 10.17188/1301441
title: Materials Data on Li2TiNb3O8 by Materials Project

description: Li2TiNb3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Li–O bond distances ranging from 1.87–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.11 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.29 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.13 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.16–2.20 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.27 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with two OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with three OLiTiNb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, edges with two OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with four OLiNb3 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with two OLiTiNb2 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, corners with two OLiNb3 trigonal pyramids, and an edgeedge with one OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNb3 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and an edgeedge with one OLiNb3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and an edgeedge with one OLiTiNb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to