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Title: Materials Data on Mg4CuO5 by Materials Project

Abstract

Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.15 Å) Cu–O bond lengths. Theremore » are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1222160
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; Mg4CuO5; Cu-Mg-O
OSTI Identifier:
1748885
DOI:
https://doi.org/10.17188/1748885

Citation Formats

The Materials Project. Materials Data on Mg4CuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748885.
The Materials Project. Materials Data on Mg4CuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1748885
The Materials Project. 2020. "Materials Data on Mg4CuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1748885. https://www.osti.gov/servlets/purl/1748885. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748885,
title = {Materials Data on Mg4CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.15 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1748885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}