Materials Data on Li3Nb4SnO12 by Materials Project

Abstract

Li3Nb4SnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.19–2.42 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 2.19–2.37 Å. In the third 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 2.22–2.40 Å. There are four inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. In the third Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the fourth Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb+4.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms.