U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrTiCuO5 by Materials Project
Abstract
CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+more »
- Publication Date:
- Other Number(s):
- mp-1197943
- 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-Zr; ZrTiCuO5; crystal structure
- OSTI Identifier:
- 1705987
- DOI:
- https://doi.org/10.17188/1705987
Citation Formats
Materials Data on ZrTiCuO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705987.
Materials Data on ZrTiCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1705987
2020.
"Materials Data on ZrTiCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1705987. https://www.osti.gov/servlets/purl/1705987. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705987,
title = {Materials Data on ZrTiCuO5 by Materials Project},
abstractNote = {CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1705987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}