Materials Data on Ba2DyCu3O7 by Materials Project
Abstract
DyBa2Cu3O7 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 2.76–3.05 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Dy–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 (1.96 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 corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2-more »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-622105
- 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; Ba2DyCu3O7; Ba-Cu-Dy-O
- OSTI Identifier:
- 1278090
- DOI:
- 10.17188/1278090
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Ba2DyCu3O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278090.
Persson, Kristin, & Project, Materials. Materials Data on Ba2DyCu3O7 by Materials Project. United States. doi:10.17188/1278090.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Ba2DyCu3O7 by Materials Project". United States. doi:10.17188/1278090. https://www.osti.gov/servlets/purl/1278090. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278090,
title = {Materials Data on Ba2DyCu3O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {DyBa2Cu3O7 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 2.76–3.05 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Dy–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 (1.96 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 corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.33+ atoms.},
doi = {10.17188/1278090},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}