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Title: Materials Data on CuReO4 by Materials Project

Abstract

CuReO4 is Keatite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fourth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fifth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging frommore » 1.76–1.78 Å. In the sixth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the seventh Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the eighth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.14 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.12 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645206
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; CuReO4; Cu-O-Re
OSTI Identifier:
1280513
DOI:
10.17188/1280513

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuReO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1280513.
Persson, Kristin, & Project, Materials. Materials Data on CuReO4 by Materials Project. United States. doi:10.17188/1280513.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on CuReO4 by Materials Project". United States. doi:10.17188/1280513. https://www.osti.gov/servlets/purl/1280513. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1280513,
title = {Materials Data on CuReO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuReO4 is Keatite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fourth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the fifth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the sixth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the seventh Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. In the eighth Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four CuO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.14 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the seventh Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.12 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four ReO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom.},
doi = {10.17188/1280513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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