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Title: Materials Data on Ba4Y2Cu5PdO14 by Materials Project

Abstract

Ba4Y2PdCu5O14 crystallizes in the orthorhombic Fmmm 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. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Y–O bond lengths. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.05 Å) Pd–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to fourmore » equivalent Ba2+, one Pd4+, and one Cu2+ atom to form OBa4CuPd octahedra that share corners with five equivalent OBa4CuPd octahedra and edges with four equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with five equivalent OBa4Cu2 octahedra and edges with four equivalent OBa4CuPd octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pd4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228152
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; Ba4Y2Cu5PdO14; Ba-Cu-O-Pd-Y
OSTI Identifier:
1692559
DOI:
https://doi.org/10.17188/1692559

Citation Formats

The Materials Project. Materials Data on Ba4Y2Cu5PdO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1692559.
The Materials Project. Materials Data on Ba4Y2Cu5PdO14 by Materials Project. United States. doi:https://doi.org/10.17188/1692559
The Materials Project. 2020. "Materials Data on Ba4Y2Cu5PdO14 by Materials Project". United States. doi:https://doi.org/10.17188/1692559. https://www.osti.gov/servlets/purl/1692559. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1692559,
title = {Materials Data on Ba4Y2Cu5PdO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Y2PdCu5O14 crystallizes in the orthorhombic Fmmm 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. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Y–O bond lengths. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.05 Å) Pd–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.34 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Pd4+, and one Cu2+ atom to form OBa4CuPd octahedra that share corners with five equivalent OBa4CuPd octahedra and edges with four equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with five equivalent OBa4Cu2 octahedra and edges with four equivalent OBa4CuPd octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pd4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms.},
doi = {10.17188/1692559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}