U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta3Zn2Bi3O14 by Materials Project
Abstract
Ta3Zn2Bi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.89 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218076
- 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; Ta3Zn2Bi3O14; Bi-O-Ta-Zn
- OSTI Identifier:
- 1751100
- DOI:
- https://doi.org/10.17188/1751100
Citation Formats
The Materials Project. Materials Data on Ta3Zn2Bi3O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751100.
The Materials Project. Materials Data on Ta3Zn2Bi3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1751100
The Materials Project. 2020.
"Materials Data on Ta3Zn2Bi3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1751100. https://www.osti.gov/servlets/purl/1751100. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751100,
title = {Materials Data on Ta3Zn2Bi3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3Zn2Bi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.89 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Zn2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom.},
doi = {10.17188/1751100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}