Materials Data on Ca5Cu2(RhO6)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318716· OSTI ID:1318716

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1318716
• Report Number(s): mvc-13039
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-O-Rh
Ca5Cu2(RhO6)2
crystal structure