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Title: Materials Data on TiCu3O4 by Materials Project

Abstract

Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.

Publication Date:
Other Number(s):
mp-758229
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; TiCu3O4; Cu-O-Ti
OSTI Identifier:
1291024
DOI:
10.17188/1291024

Citation Formats

The Materials Project. Materials Data on TiCu3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291024.
The Materials Project. Materials Data on TiCu3O4 by Materials Project. United States. doi:10.17188/1291024.
The Materials Project. 2020. "Materials Data on TiCu3O4 by Materials Project". United States. doi:10.17188/1291024. https://www.osti.gov/servlets/purl/1291024. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1291024,
title = {Materials Data on TiCu3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.},
doi = {10.17188/1291024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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