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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3CuRhO6 by Materials Project

Ca3CuRhO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.34–2.74 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 2.33–2.77 Å. Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.04 Å) Rh–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form a mixture of distorted edge and corner-sharing OCa4Rh square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Cu2(RhO6)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuRhO6 by Materials Project

Ca2RhCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the fourth O site, O is bonded to three Ca, one Rh, and one Cu atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Rh, and one Cu atom.

36 MATERIALS SCIENCE↗