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Title: Materials Data on Ba4Sc2Cu2O9 by Materials Project

Abstract

Ba4Sc2Cu2O9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- ismore » bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-1228084
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; Ba4Sc2Cu2O9; Ba-Cu-O-Sc
OSTI Identifier:
1729012
DOI:
https://doi.org/10.17188/1729012

Citation Formats

The Materials Project. Materials Data on Ba4Sc2Cu2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729012.
The Materials Project. Materials Data on Ba4Sc2Cu2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1729012
The Materials Project. 2020. "Materials Data on Ba4Sc2Cu2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1729012. https://www.osti.gov/servlets/purl/1729012. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1729012,
title = {Materials Data on Ba4Sc2Cu2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Sc2Cu2O9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1729012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}