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Title: Materials Data on Ba4Nd(IrO4)3 by Materials Project

Abstract

Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 2.78–3.13 Å. In the second 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 2.77–3.15 Å. In the third 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 2.77–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.41 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bondedmore » to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ir+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214660
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; Ba4Nd(IrO4)3; Ba-Ir-Nd-O
OSTI Identifier:
1663026
DOI:
https://doi.org/10.17188/1663026

Citation Formats

The Materials Project. Materials Data on Ba4Nd(IrO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663026.
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The Materials Project. Materials Data on Ba4Nd(IrO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1663026
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The Materials Project. 2020. "Materials Data on Ba4Nd(IrO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1663026. https://www.osti.gov/servlets/purl/1663026. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1663026,
title = {Materials Data on Ba4Nd(IrO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 2.78–3.13 Å. In the second 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 2.77–3.15 Å. In the third 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 2.77–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.41 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ir+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom.},
doi = {10.17188/1663026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1663026
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