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Title: Materials Data on Ca5Cu2(RhO6)2 by Materials Project

Abstract

Ca5Cu2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.29–2.73 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 2.32–2.97 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 2.31–2.83 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 2.30–2.84 Å. In the fifth 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 2.34–2.77 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.99–2.06 Å. In the second Rh4+ site, Rh4+ is bondedmore » in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the fourth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mvc-13039
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca5Cu2(RhO6)2; Ca-Cu-O-Rh
OSTI Identifier:
1318716
DOI:
https://doi.org/10.17188/1318716

Citation Formats

The Materials Project. Materials Data on Ca5Cu2(RhO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318716.
The Materials Project. Materials Data on Ca5Cu2(RhO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318716
The Materials Project. 2020. "Materials Data on Ca5Cu2(RhO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318716. https://www.osti.gov/servlets/purl/1318716. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1318716,
title = {Materials Data on Ca5Cu2(RhO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Cu2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.29–2.73 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 2.32–2.97 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 2.31–2.83 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 2.30–2.84 Å. In the fifth 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 2.34–2.77 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.99–2.06 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Rh4+ atom. In the fourth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form distorted edge-sharing OCa4Rh square pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Rh4+, and one Cu3+ atom.},
doi = {10.17188/1318716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}