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Title: Materials Data on Mg(CuO2)2 by Materials Project

Abstract

MgCu2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.42 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.40 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra.more » The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.90–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms.« less

Publication Date:
Other Number(s):
mvc-5595
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; Mg(CuO2)2; Cu-Mg-O
OSTI Identifier:
1321454
DOI:
10.17188/1321454

Citation Formats

The Materials Project. Materials Data on Mg(CuO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321454.
The Materials Project. Materials Data on Mg(CuO2)2 by Materials Project. United States. doi:10.17188/1321454.
The Materials Project. 2020. "Materials Data on Mg(CuO2)2 by Materials Project". United States. doi:10.17188/1321454. https://www.osti.gov/servlets/purl/1321454. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1321454,
title = {Materials Data on Mg(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCu2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.42 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.40 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.06 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–O bond distances ranging from 1.90–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Cu3+ atoms.},
doi = {10.17188/1321454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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