U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2GdCu3O7 by Materials Project
Abstract
GdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19813
- 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; Ba2GdCu3O7; Ba-Cu-Gd-O
- OSTI Identifier:
- 1195011
- DOI:
- https://doi.org/10.17188/1195011
Citation Formats
The Materials Project. Materials Data on Ba2GdCu3O7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1195011.
The Materials Project. Materials Data on Ba2GdCu3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1195011
The Materials Project. 2017.
"Materials Data on Ba2GdCu3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1195011. https://www.osti.gov/servlets/purl/1195011. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1195011,
title = {Materials Data on Ba2GdCu3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {GdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms.},
doi = {10.17188/1195011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue May 09 00:00:00 EDT 2017},
month = {Tue May 09 00:00:00 EDT 2017}
}