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Title: Materials Data on Ba2IrO4 by Materials Project

Abstract

Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

Authors:
Publication Date:
Other Number(s):
mp-755117
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; Ba2IrO4; Ba-Ir-O
OSTI Identifier:
1289810
DOI:
https://doi.org/10.17188/1289810

Citation Formats

The Materials Project. Materials Data on Ba2IrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289810.
The Materials Project. Materials Data on Ba2IrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289810
The Materials Project. 2020. "Materials Data on Ba2IrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289810. https://www.osti.gov/servlets/purl/1289810. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1289810,
title = {Materials Data on Ba2IrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1289810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}