U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181730
- 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; 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}
}