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Title: Materials Data on Ba3CuSb2O9 by Materials Project

Abstract

Ba3CuSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five SbO6 octahedra. There are a spread of Ba–Omore » bond distances ranging from 2.94–3.02 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.04 Å) and three longer (2.22 Å) Cu–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.98 Å) and three longer (2.10 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.99 Å) and three longer (2.06 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17145
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; Ba3CuSb2O9; Ba-Cu-O-Sb
OSTI Identifier:
1192355
DOI:
https://doi.org/10.17188/1192355

Citation Formats

The Materials Project. Materials Data on Ba3CuSb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192355.
The Materials Project. Materials Data on Ba3CuSb2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1192355
The Materials Project. 2020. "Materials Data on Ba3CuSb2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1192355. https://www.osti.gov/servlets/purl/1192355. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192355,
title = {Materials Data on Ba3CuSb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CuSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.92–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.04 Å) and three longer (2.22 Å) Cu–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.98 Å) and three longer (2.10 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.99 Å) and three longer (2.06 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Cu2+, and one Sb5+ atom.},
doi = {10.17188/1192355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}