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Title: Materials Data on Ca2CoRhO6 by Materials Project

Abstract

Ca2RhCoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.36–2.70 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 2.35–2.76 Å. In the third 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 2.36–2.66 Å. In the fourth 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 2.35–2.78 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.90–2.05 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There aremore » a spread of Rh–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.21 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the third O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face and corner-sharing OCa3CoRh square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the eleventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-13129
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; Ca2CoRhO6; Ca-Co-O-Rh
OSTI Identifier:
1318742
DOI:
https://doi.org/10.17188/1318742

Citation Formats

The Materials Project. Materials Data on Ca2CoRhO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318742.
The Materials Project. Materials Data on Ca2CoRhO6 by Materials Project. United States. doi:https://doi.org/10.17188/1318742
The Materials Project. 2020. "Materials Data on Ca2CoRhO6 by Materials Project". United States. doi:https://doi.org/10.17188/1318742. https://www.osti.gov/servlets/purl/1318742. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318742,
title = {Materials Data on Ca2CoRhO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2RhCoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.36–2.70 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 2.35–2.76 Å. In the third 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 2.36–2.66 Å. In the fourth 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 2.35–2.78 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.90–2.05 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.21 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the third O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face and corner-sharing OCa3CoRh square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom. In the eleventh O2- site, O2- is bonded to three Ca2+, one Rh4+, and one Co4+ atom to form a mixture of distorted face, edge, and corner-sharing OCa3CoRh square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Rh4+, and one Co4+ atom.},
doi = {10.17188/1318742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}