U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiCu3O4 by Materials Project
Abstract
Cu3TiO4 crystallizes in the monoclinic P2/m 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 four shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. 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 equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the third 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 four shorter (2.05 Å) and two longer (2.33 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent OTiCu3 tetrahedra, corners with four equivalent OTi2Cu2 trigonal pyramids, an edgeedge with one OTiCu3 tetrahedra, and edgesmore »
- Publication Date:
- Other Number(s):
- mp-1216931
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-O-Ti; TiCu3O4; crystal structure
- OSTI Identifier:
- 1695109
- DOI:
- https://doi.org/10.17188/1695109
Citation Formats
Materials Data on TiCu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695109.
Materials Data on TiCu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1695109
2020.
"Materials Data on TiCu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1695109. https://www.osti.gov/servlets/purl/1695109. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1695109,
title = {Materials Data on TiCu3O4 by Materials Project},
abstractNote = {Cu3TiO4 crystallizes in the monoclinic P2/m 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 four shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. 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 equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the third 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 four shorter (2.05 Å) and two longer (2.33 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent OTiCu3 tetrahedra, corners with four equivalent OTi2Cu2 trigonal pyramids, an edgeedge with one OTiCu3 tetrahedra, and edges with two equivalent OTi2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two Cu+1.33+ atoms to form distorted OTi2Cu2 trigonal pyramids that share corners with four equivalent OTiCu3 tetrahedra, corners with six equivalent OTi2Cu2 trigonal pyramids, edges with two equivalent OTiCu3 tetrahedra, and an edgeedge with one OTi2Cu2 trigonal pyramid.},
doi = {10.17188/1695109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}