U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-13039
- 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; 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}
}