U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiZn(BiO3)2 by Materials Project
Abstract
TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
- Publication Date:
- Other Number(s):
- mp-550998
- 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; Bi-O-Ti-Zn; TiZn(BiO3)2; crystal structure
- OSTI Identifier:
- 1267447
- DOI:
- https://doi.org/10.17188/1267447
Citation Formats
Materials Data on TiZn(BiO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267447.
Materials Data on TiZn(BiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267447
2020.
"Materials Data on TiZn(BiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267447. https://www.osti.gov/servlets/purl/1267447. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1267447,
title = {Materials Data on TiZn(BiO3)2 by Materials Project},
abstractNote = {TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.},
doi = {10.17188/1267447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}