Materials Data on Li11Nb12O36 by Materials Project

Abstract

Li11Nb12O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.04 Å) and three longer (2.45 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. In the seventh Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.58 Å. In the tenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. There are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. In the ninth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the tenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Nb–O bond distances ranging from 1.94–2.11 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the second O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the third O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the sixth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the eighth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the ninth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the fifteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-first O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-second O site, O is bonded to two Li and two Nb atoms to form a mixture of distorted corner and edge-sharing OLi2Nb2 trigonal pyramids. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Li and two Nb atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to one Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.