U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta16(Cu3O16)3 by Materials Project
Abstract
Ta16(Cu3O16)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are five inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-531291
- 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; Ta16(Cu3O16)3; Cu-O-Ta
- OSTI Identifier:
- 1263313
- DOI:
- https://doi.org/10.17188/1263313
Citation Formats
The Materials Project. Materials Data on Ta16(Cu3O16)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1263313.
The Materials Project. Materials Data on Ta16(Cu3O16)3 by Materials Project. United States. doi:https://doi.org/10.17188/1263313
The Materials Project. 2020.
"Materials Data on Ta16(Cu3O16)3 by Materials Project". United States. doi:https://doi.org/10.17188/1263313. https://www.osti.gov/servlets/purl/1263313. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263313,
title = {Materials Data on Ta16(Cu3O16)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta16(Cu3O16)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are five inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu+1.78+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu+1.78+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1263313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}