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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-531291
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2020},
month = {4}
}