DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca7Ni(IrO6)2 by Materials Project

Abstract

Ca7Ni(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1227125
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; Ca7Ni(IrO6)2; Ca-Ir-Ni-O
OSTI Identifier:
1732309
DOI:
https://doi.org/10.17188/1732309

Citation Formats

The Materials Project. Materials Data on Ca7Ni(IrO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732309.
The Materials Project. Materials Data on Ca7Ni(IrO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732309
The Materials Project. 2020. "Materials Data on Ca7Ni(IrO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732309. https://www.osti.gov/servlets/purl/1732309. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1732309,
title = {Materials Data on Ca7Ni(IrO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7Ni(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom.},
doi = {10.17188/1732309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}