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Title: Materials Data on Sr5Ir3O11 by Materials Project

Abstract

Sr5Ir3O11 is (La,Ba)CuO4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. There are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atomsmore » to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ir–O bond distances ranging from 1.99–2.08 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°.« less

Authors:
Publication Date:
Other Number(s):
mp-753021
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; Sr5Ir3O11; Ir-O-Sr
OSTI Identifier:
1288886
DOI:
https://doi.org/10.17188/1288886

Citation Formats

The Materials Project. Materials Data on Sr5Ir3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288886.
The Materials Project. Materials Data on Sr5Ir3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1288886
The Materials Project. 2020. "Materials Data on Sr5Ir3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1288886. https://www.osti.gov/servlets/purl/1288886. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1288886,
title = {Materials Data on Sr5Ir3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Ir3O11 is (La,Ba)CuO4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. There are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ir–O bond distances ranging from 1.99–2.08 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°.},
doi = {10.17188/1288886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}