Title: Materials Data on Li4Ti2Co3Sb3O16 by Materials Project

Abstract

Li4Ti2Co3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.82–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.83–2.06 Å. Inmore » the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.39 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.60 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO4 tetrahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.22 Å. There are two inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.33+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two equivalent Sb+4.33+ atoms to form distorted corner-sharing OLiCoSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Co+2.33+, and one Sb+4.33+ atom to form corner-sharing OLiCo2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co+2.33+, and one Sb+4.33+ atom to form distorted OLiTiCoSb tetrahedra that share corners with three OLiCoSb2 tetrahedra, a cornercorner with one OLiCo2Sb trigonal pyramid, and an edgeedge with one OLiTiCoSb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.33+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Co+2.33+, and one Sb+4.33+ atom to form distorted corner-sharing OLiCo2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.33+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jul 21 00:00:00 EDT 2017

Other Number(s):

mp-775578

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li4Ti2Co3Sb3O16; Co-Li-O-Sb-Ti

OSTI Identifier:

1303270

DOI:

https://doi.org/10.17188/1303270