U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti2Zn3O7 by Materials Project
Abstract
Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Zn2+ atoms to form corner-sharing OTiZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.
- Publication Date:
- Other Number(s):
- mvc-16004
- 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; O-Ti-Zn; Ti2Zn3O7; crystal structure
- OSTI Identifier:
- 1319611
- DOI:
- https://doi.org/10.17188/1319611
Citation Formats
Materials Data on Ti2Zn3O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319611.
Materials Data on Ti2Zn3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1319611
2020.
"Materials Data on Ti2Zn3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1319611. https://www.osti.gov/servlets/purl/1319611. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1319611,
title = {Materials Data on Ti2Zn3O7 by Materials Project},
abstractNote = {Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Zn2+ atoms to form corner-sharing OTiZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.},
doi = {10.17188/1319611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}