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Title: Materials Data on Ba2ErZn2CuO7 by Materials Project

Abstract

Ba2ErCuZn2O7 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 2.81–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Er–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form distorted corner-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu3+, and one Zn2+ atom to form distorted OBa4ZnCu octahedra that share corners with nine OBa4ZnCu octahedra, edges with fourmore » equivalent OBa4ZnCu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4ZnCu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.« less

Authors:
Publication Date:
Other Number(s):
mp-1214708
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; Ba2ErZn2CuO7; Ba-Cu-Er-O-Zn
OSTI Identifier:
1682741
DOI:
https://doi.org/10.17188/1682741

Citation Formats

The Materials Project. Materials Data on Ba2ErZn2CuO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682741.
The Materials Project. Materials Data on Ba2ErZn2CuO7 by Materials Project. United States. doi:https://doi.org/10.17188/1682741
The Materials Project. 2020. "Materials Data on Ba2ErZn2CuO7 by Materials Project". United States. doi:https://doi.org/10.17188/1682741. https://www.osti.gov/servlets/purl/1682741. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1682741,
title = {Materials Data on Ba2ErZn2CuO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ErCuZn2O7 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 2.81–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Er–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form distorted corner-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu3+, and one Zn2+ atom to form distorted OBa4ZnCu octahedra that share corners with nine OBa4ZnCu octahedra, edges with four equivalent OBa4ZnCu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4ZnCu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1682741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}