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Title: Materials Data on Li3Ti2Cu3O10 by Materials Project

Abstract

Li3Ti2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3Ti2Cu3O10 sheet oriented in the (1, -1, 2) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.30 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.40 Å. Ti4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.38–1.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.08 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.46–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Cu3+ atoms.more » In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-849652
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; Li3Ti2Cu3O10; Cu-Li-O-Ti
OSTI Identifier:
1308355
DOI:
https://doi.org/10.17188/1308355

Citation Formats

The Materials Project. Materials Data on Li3Ti2Cu3O10 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1308355.
The Materials Project. Materials Data on Li3Ti2Cu3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1308355
The Materials Project. 2014. "Materials Data on Li3Ti2Cu3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1308355. https://www.osti.gov/servlets/purl/1308355. Pub date:Fri Jul 04 00:00:00 EDT 2014
@article{osti_1308355,
title = {Materials Data on Li3Ti2Cu3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ti2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3Ti2Cu3O10 sheet oriented in the (1, -1, 2) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.30 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.40 Å. Ti4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.38–1.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.08 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.46–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Ti4+ atom.},
doi = {10.17188/1308355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {7}
}