Materials Data on Li10Ti4O13 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1301143· OSTI ID:1301143

Li10Ti4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with five TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with five TiO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with five TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three TiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.49 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.76–1.93 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.92 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.80–1.94 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.91 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted OLi3Ti tetrahedra that share corners with five OLi2Ti2 tetrahedra and an edgeedge with one OLi3Ti tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi3Ti tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti tetrahedra that share corners with seven OLi2Ti2 tetrahedra, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form corner-sharing OLi3Ti tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with seven OLi2Ti2 tetrahedra and a cornercorner with one OLi3Ti trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with five OLi2Ti2 tetrahedra, a cornercorner with one OLi3Ti trigonal pyramid, and an edgeedge with one OLi3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form distorted corner-sharing OLi3Ti trigonal pyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 tetrahedra that share corners with four OLi2Ti2 tetrahedra and a cornercorner with one OLi3Ti trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Ti4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1301143
• Report Number(s): mp-772260
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Ti
Li10Ti4O13
crystal structure