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Title: Materials Data on Ba3MgIr2O9 by Materials Project

Abstract

Ba3Ir2MgO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–O bond lengths are 2.10 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners withmore » three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ir5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554909
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; Ba3MgIr2O9; Ba-Ir-Mg-O
OSTI Identifier:
1268248
DOI:
10.17188/1268248

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3MgIr2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268248.
Persson, Kristin, & Project, Materials. Materials Data on Ba3MgIr2O9 by Materials Project. United States. doi:10.17188/1268248.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3MgIr2O9 by Materials Project". United States. doi:10.17188/1268248. https://www.osti.gov/servlets/purl/1268248. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268248,
title = {Materials Data on Ba3MgIr2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Ir2MgO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–O bond lengths are 2.10 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ir5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.},
doi = {10.17188/1268248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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