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Title: Materials Data on Ta32Cu17O96 by Materials Project

Abstract

Ta32Cu17O96 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the second Cumore » site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.02 Å) Cu–O bond lengths. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom.« less

Publication Date:
Other Number(s):
mp-531656
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; Ta32Cu17O96; Cu-O-Ta
OSTI Identifier:
1263337
DOI:
https://doi.org/10.17188/1263337

Citation Formats

The Materials Project. Materials Data on Ta32Cu17O96 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263337.
The Materials Project. Materials Data on Ta32Cu17O96 by Materials Project. United States. doi:https://doi.org/10.17188/1263337
The Materials Project. 2014. "Materials Data on Ta32Cu17O96 by Materials Project". United States. doi:https://doi.org/10.17188/1263337. https://www.osti.gov/servlets/purl/1263337. Pub date:Thu Feb 20 00:00:00 EST 2014
@article{osti_1263337,
title = {Materials Data on Ta32Cu17O96 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta32Cu17O96 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.02 Å) Cu–O bond lengths. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom.},
doi = {10.17188/1263337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}