skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2Ti3CrO8 by Materials Project

Abstract

Li2Ti3CrO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (1.98 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.78 Å) and three longer (1.96 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread ofmore » Ti–O bond distances ranging from 1.97–2.00 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.05 Å) and three longer (2.08 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr2+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Cr tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Cr tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-777904
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2Ti3CrO8; Cr-Li-O-Ti
OSTI Identifier:
1305341
DOI:
10.17188/1305341

Citation Formats

The Materials Project. Materials Data on Li2Ti3CrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305341.
The Materials Project. Materials Data on Li2Ti3CrO8 by Materials Project. United States. doi:10.17188/1305341.
The Materials Project. 2020. "Materials Data on Li2Ti3CrO8 by Materials Project". United States. doi:10.17188/1305341. https://www.osti.gov/servlets/purl/1305341. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305341,
title = {Materials Data on Li2Ti3CrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ti3CrO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (1.98 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.78 Å) and three longer (1.96 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.05 Å) and three longer (2.08 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr2+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Cr tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Cr tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.},
doi = {10.17188/1305341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: