U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiCu3O4 by Materials Project
Abstract
Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 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 (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-675755
- 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; TiCu3O4; Cu-O-Ti
- OSTI Identifier:
- 1282828
- DOI:
- https://doi.org/10.17188/1282828
Citation Formats
The Materials Project. Materials Data on TiCu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282828.
The Materials Project. Materials Data on TiCu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1282828
The Materials Project. 2020.
"Materials Data on TiCu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1282828. https://www.osti.gov/servlets/purl/1282828. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282828,
title = {Materials Data on TiCu3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 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 (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.},
doi = {10.17188/1282828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}