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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CaIrO6 by Materials Project

Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaIrO6 by Materials Project

Sr3CaIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ca(IrO6)2 by Materials Project

Sr7Ca(IrO6)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.46 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.37 Å. Ir4+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 1–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3IrO6 by Materials Project

SrCa3IrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent Ca2+ sites. In the first 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 2.32–2.37 Å. In the second 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 (2.35 Å) and two longer (2.36 Å) Ca–O bond lengths. 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 2.45–2.75 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 2.39–2.83 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 2.45–2.82 Å. 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 2.03–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Ca2+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four Ca2+, and one Ir4+ atom. In the third O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Ir4+ atom to form distorted OSrCa4Ir octahedra that share corners with five OSrCa4Ir octahedra, edges with four OSrCa4Ir octahedra, and a faceface with one OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four Ca2+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Ir4+ atom to form distorted OSrCa4Ir octahedra that share corners with four OSrCa4Ir octahedra, edges with four OSrCa4Ir octahedra, and faces with two equivalent OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 31–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2IrO6 by Materials Project

Sr2Ca2IrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.76 Å. There are three inequivalent Ca2+ sites. In the first 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 a spread of Ca–O bond distances ranging from 2.34–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. 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 2.45–2.84 Å. 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 2.04–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, three Ca2+, and one Ir4+ atom to form distorted OSr2Ca3Ir octahedra that share corners with fourteen OSr2Ca3Ir octahedra, edges with two OSr3Ca2Ir octahedra, and faces with four OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with twelve OSr2Ca3Ir octahedra, edges with three OSr2Ca3Ir octahedra, and faces with five OSr3Ca2Ir octahedra. The corner-sharing octahedra tilt angles range from 16–65°. In the third O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with twelve OSr2Ca3Ir octahedra, edges with four OSr3Ca2Ir octahedra, and faces with four OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the fourth O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with thirteen OSr2Ca3Ir octahedra, edges with three OSr2Ca3Ir octahedra, and faces with four OSr3Ca2Ir octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fifth O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with thirteen OSr2Ca3Ir octahedra, edges with four OSr3Ca2Ir octahedra, and faces with three OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, three Ca2+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaIr2O9 by Materials Project

Sr3CaIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ca–O bond distances ranging from 2.24–2.28 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ir–O bond distances ranging from 1.94–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗