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Title: Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

Abstract

Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228236
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; Ba4PrY(Cu3O7)2; Ba-Cu-O-Pr-Y
OSTI Identifier:
1719598
DOI:
https://doi.org/10.17188/1719598

Citation Formats

The Materials Project. Materials Data on Ba4PrY(Cu3O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719598.
The Materials Project. Materials Data on Ba4PrY(Cu3O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719598
The Materials Project. 2020. "Materials Data on Ba4PrY(Cu3O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719598. https://www.osti.gov/servlets/purl/1719598. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1719598,
title = {Materials Data on Ba4PrY(Cu3O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.},
doi = {10.17188/1719598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}