Materials Data on Li4Ti2V7O18 by Materials Project

Abstract

Li4Ti2V7O18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.11–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–77°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.81 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–76°. There are a spread of Li–O bond distances ranging from 2.10–2.36 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 two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. There are fourteen inequivalent V+3.43+ sites. In the first V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. In the third V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the fifth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the sixth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. In the seventh V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. In the eighth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the ninth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There is one shorter (1.97 Å) and four longer (2.01 Å) V–O bond length. In the tenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. In the eleventh V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the twelfth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the thirteenth V+3.43+ site, V+3.43+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the fourteenth V+3.43+ site, V+3.43+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of V–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and two equivalent V+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.43+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.43+ atom to form distorted edge-sharing OLi2Ti2V trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three V+3.43+ atoms. In the twenty-fifth O2- si