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Title: Materials Data on La4Cu3MoO12 by Materials Project

Abstract

La4Cu3MoO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.80 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.91 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalentmore » La3+, one Mo6+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1147539
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; La4Cu3MoO12; Cu-La-Mo-O
OSTI Identifier:
1681291
DOI:
https://doi.org/10.17188/1681291

Citation Formats

The Materials Project. Materials Data on La4Cu3MoO12 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1681291.
The Materials Project. Materials Data on La4Cu3MoO12 by Materials Project. United States. doi:https://doi.org/10.17188/1681291
The Materials Project. 2018. "Materials Data on La4Cu3MoO12 by Materials Project". United States. doi:https://doi.org/10.17188/1681291. https://www.osti.gov/servlets/purl/1681291. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1681291,
title = {Materials Data on La4Cu3MoO12 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Cu3MoO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.80 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.91 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mo6+, and one Cu2+ atom.},
doi = {10.17188/1681291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}