Materials Data on Li14Ti21O48 by Materials Project

Abstract

Li14Ti21O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.03 Å) and one longer (2.04 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (2.03 Å) and one longer (2.04 Å) Li–O bond lengths. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.99 Å) and one longer (2.05 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. There are fifteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eleventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the twelfth O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twentieth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with nine OLiTi3 tetrahedra and corners with two equivalent OLi2Ti2 trigonal pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to two Li and two equivalent Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, and edges with two equivalent OLi2Ti2 trigonal pyramids. In the twenty-fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twenty-sixth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-ninth O site, O is bonded to one Li and three Ti atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLiTi3 tetrahedra, corners with three OLi2Ti2 trig