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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3CuIrO6 by Materials Project

Ca3IrCuO6 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 2.34–2.76 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 2.36–2.69 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuIrO6 by Materials Project

Ca2IrCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 2.39–2.72 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 2.34–2.77 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 2.32–2.73 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.94–2.07 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 is two shorter (1.90 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu3+ atom to form a mixture of distorted face and corner-sharing OCa3CuIr trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Ir5+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Cu2(IrO6)2 by Materials Project

Ca5Cu2(IrO6)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 2.35–2.83 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 2.33–2.78 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 2.35–2.67 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 2.36–2.68 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 2.33–2.76 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.95–2.03 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr square pyramids that share corners with four OCa4Ir square pyramids, corners with two equivalent OCa3CuIr trigonal bipyramids, a faceface with one OCa4Ir square pyramid, and a faceface with one OCa3CuIr trigonal bipyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr trigonal bipyramids that share corners with five OCa3CuIr square pyramids, a cornercorner with one OCa3CuIr trigonal bipyramid, an edgeedge with one OCa4Ir square pyramid, and an edgeedge with one OCa3CuIr trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr trigonal bipyramids that share corners with three OCa4Ir square pyramids, a cornercorner with one OCa3CuIr trigonal bipyramid, an edgeedge with one OCa4Ir square pyramid, an edgeedge with one OCa3CuIr trigonal bipyramid, and a faceface with one OCa3CuIr square pyramid. In the ninth O2- site, O2- is bonded to four Ca2+ and one Ir5+ atom to form distorted OCa4Ir square pyramids that share corners with three equivalent OCa3CuIr square pyramids, corners with four OCa3CuIr trigonal bipyramids, and edges with two equivalent OCa4Ir square pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ir5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom. In the twelfth O2- site, O2- is bonded to four Ca2+ and one Ir5+ atom to form distorted OCa4Ir square pyramids that share a cornercorner with one OCa3CuIr square pyramid, corners with two OCa3CuIr trigonal bipyramids, edges with two equivalent OCa4Ir square pyramids, edges with two OCa3CuIr trigonal bipyramids, and a faceface with one OCa3CuIr square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuIrO6 by Materials Project

Ca2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.71 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OCa2CuIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu3(IrO3)4 by Materials Project

CaCu3Ir4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.63 Å. Ir+4.75+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Ir–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ir+4.75+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗