Materials Data on Li2TiCr3O8 by Materials Project

Li2TiCr3O8 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.98–2.02 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.02 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.01 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.02 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. 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 CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 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 CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.04 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 CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.02 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 CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. In the fourth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the fifth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the sixth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the seventh Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the eighth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the ninth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the tenth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the eleventh Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the twelfth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiTiCr2 trigonal pyramids, and an edgeedge with one OLiTiCr2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with five OLiCr3 trigonal pyramids and an edgeedge with one OLiTiCr2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra and corners with six OLiTiCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with six OLiTiCr2 trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiTiCr2 trigonal pyramids, and edges with two OLiTiCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with five OLiTiCr2 trigonal pyramids, and edges with two OLiCr3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted OLiCr3 tetrahedra that share corners with five OLiCr3 trigonal pyramids and an edgeedge with one OLiTiCr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+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 Cr+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.33+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.33+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+3.33+ atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with two OLiTiCr2 trigonal pyramids and an edgeedge with on