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Title: Materials Data on Ba5AlIr2O11 by Materials Project

Abstract

Ba5Ir2AlO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.10 Å. In the second Ir+4.50+ site, Ir+4.50+ ismore » bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent AlO4 tetrahedra and a faceface with one IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ir+4.50+ atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent OBa4Ir2 octahedra, a cornercorner with one OBa4Ir square pyramid, and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ir+4.50+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ir+4.50+ atom to form distorted OBa4Ir square pyramids that share a cornercorner with one OBa4Ir2 octahedra and corners with two equivalent OBa4Ir square pyramids. The corner-sharing octahedral tilt angles are 3°.« less

Authors:
Publication Date:
Other Number(s):
mp-21742
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; Ba5AlIr2O11; Al-Ba-Ir-O
OSTI Identifier:
1197146
DOI:
https://doi.org/10.17188/1197146

Citation Formats

The Materials Project. Materials Data on Ba5AlIr2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197146.
The Materials Project. Materials Data on Ba5AlIr2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1197146
The Materials Project. 2020. "Materials Data on Ba5AlIr2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1197146. https://www.osti.gov/servlets/purl/1197146. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1197146,
title = {Materials Data on Ba5AlIr2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Ir2AlO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.10 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent AlO4 tetrahedra and a faceface with one IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ir+4.50+ atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent OBa4Ir2 octahedra, a cornercorner with one OBa4Ir square pyramid, and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ir+4.50+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ir+4.50+ atom to form distorted OBa4Ir square pyramids that share a cornercorner with one OBa4Ir2 octahedra and corners with two equivalent OBa4Ir square pyramids. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1197146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}