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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca15Ni(IrO6)4 by Materials Project

Ca15Ni(IrO6)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eleven 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 2.38–2.76 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 2.33–2.82 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 2.37–2.75 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 2.35–2.82 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 2.39–2.74 Å. In the sixth 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 2.37–2.75 Å. In the seventh 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 2.42–2.74 Å. In the eighth 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 2.40–2.77 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are two shorter (2.34 Å) and four longer (2.35 Å) Ca–O bond lengths. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Ca–O bond lengths. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are four shorter (2.18 Å) and two longer (2.21 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted face and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 31–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the ninth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted face and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 29–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca15Ni(IrO6)4 by Materials Project

Ca15Ni(IrO6)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine 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 2.33–2.81 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 2.40–2.75 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 2.33–2.82 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 2.38–2.75 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 2.41–2.72 Å. In the sixth 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 2.40–2.76 Å. In the seventh 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 2.38–2.74 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are four shorter (2.34 Å) and two longer (2.36 Å) Ca–O bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.16–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Ir4+, and one Ni2+ atom to form distorted OCa4NiIr octahedra that share corners with six OCa5Ir octahedra and edges with three OCa4NiIr octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with seven OCa4NiIr octahedra, an edgeedge with one OCa5Ir octahedra, and faces with two OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 17–61°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted corner, edge, and face-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the seventh O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with seven OCa4NiIr octahedra and faces with two OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with six OCa4NiIr octahedra, edges with two equivalent OCa4NiIr octahedra, and a faceface with one OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 3–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ni(IrO6)2 by Materials Project

Ca7Ni(IrO6)2 crystallizes in the trigonal R32 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 2.32–2.79 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 2.41–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. All Ir–O bond lengths are 2.04 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. All Ni–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗