Materials Data on Ta2Zn4O9 by Materials Project
Abstract
Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780506
- 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; Ta2Zn4O9; O-Ta-Zn
- OSTI Identifier:
- 1307061
- DOI:
- https://doi.org/10.17188/1307061
Citation Formats
The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307061.
The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1307061
The Materials Project. 2020.
"Materials Data on Ta2Zn4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1307061. https://www.osti.gov/servlets/purl/1307061. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1307061,
title = {Materials Data on Ta2Zn4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Zn2+ atoms.},
doi = {10.17188/1307061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}