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Title: Materials Data on Li3Ti2CuO6 by Materials Project

Abstract

Li3Ti2CuO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.06 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedramore » tilt angles range from 6–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.16 Å) and two longer (2.28 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.« less

Publication Date:
Other Number(s):
mp-774874
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; Li3Ti2CuO6; Cu-Li-O-Ti
OSTI Identifier:
1302681
DOI:
https://doi.org/10.17188/1302681

Citation Formats

The Materials Project. Materials Data on Li3Ti2CuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302681.
The Materials Project. Materials Data on Li3Ti2CuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1302681
The Materials Project. 2020. "Materials Data on Li3Ti2CuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1302681. https://www.osti.gov/servlets/purl/1302681. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302681,
title = {Materials Data on Li3Ti2CuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti2CuO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.06 Å) and two longer (2.21 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.16 Å) and two longer (2.28 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti4+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing OLi3TiCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},
doi = {10.17188/1302681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}