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Title: Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Abstract

Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first 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 2.67–2.92 Å. In the second 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 2.66–2.90 Å. In the third 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 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 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 2.63–3.08 Å. In the sixth 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 2.67–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the eighth 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 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.« less

Authors:
Publication Date:
Other Number(s):
mp-680547
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; Ba14Ir8(PdO11)3; Ba-Ir-O-Pd
OSTI Identifier:
1283667
DOI:
https://doi.org/10.17188/1283667

Citation Formats

The Materials Project. Materials Data on Ba14Ir8(PdO11)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283667.
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The Materials Project. Materials Data on Ba14Ir8(PdO11)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283667
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The Materials Project. 2020. "Materials Data on Ba14Ir8(PdO11)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283667. https://www.osti.gov/servlets/purl/1283667. Pub date:Thu Jun 04 00:00:00 EDT 2020
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@article{osti_1283667,
title = {Materials Data on Ba14Ir8(PdO11)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first 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 2.67–2.92 Å. In the second 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 2.66–2.90 Å. In the third 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 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 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 2.63–3.08 Å. In the sixth 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 2.67–3.40 Å. In the seventh 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 2.61–3.05 Å. In the eighth 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 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.},
doi = {10.17188/1283667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1283667
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