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Title: Materials Data on GdMn4(CuO4)3 by Materials Project

Abstract

GdCu3Mn4O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.63 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.95 Å) and four longer (2.01 Å) Mn–O bond length. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms.more » All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1181730
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; GdMn4(CuO4)3; Cu-Gd-Mn-O
OSTI Identifier:
1707103
DOI:
https://doi.org/10.17188/1707103

Citation Formats

The Materials Project. Materials Data on GdMn4(CuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707103.
The Materials Project. Materials Data on GdMn4(CuO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1707103
The Materials Project. 2020. "Materials Data on GdMn4(CuO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1707103. https://www.osti.gov/servlets/purl/1707103. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1707103,
title = {Materials Data on GdMn4(CuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {GdCu3Mn4O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.63 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.95 Å) and four longer (2.01 Å) Mn–O bond length. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.},
doi = {10.17188/1707103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}