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Title: Materials Data on Ta4Cu2O11 by Materials Project

Abstract

Cu2Ta4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.43 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the second Cu1+more » site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676563
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; Ta4Cu2O11; Cu-O-Ta
OSTI Identifier:
1283096
DOI:
https://doi.org/10.17188/1283096

Citation Formats

The Materials Project. Materials Data on Ta4Cu2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283096.
The Materials Project. Materials Data on Ta4Cu2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1283096
The Materials Project. 2020. "Materials Data on Ta4Cu2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1283096. https://www.osti.gov/servlets/purl/1283096. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283096,
title = {Materials Data on Ta4Cu2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Ta4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.43 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 2.00–2.50 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom.},
doi = {10.17188/1283096},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}