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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCa3(RuO4)2 by Materials Project

SrCa3(RuO4)2 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ru–O bond distances ranging from 1.95–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Ru4+ atom to form OSrCa4Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OSrCa4Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form distorted OCa5Ru octahedra that share corners with five OSr4CaRu octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ru4+ atom to form OSr4CaRu octahedra that share corners with five OCa5Ru octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OSrCa4Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six OSrCa4Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four OSrCa4Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(RuO3)2 by Materials Project

SrCa(RuO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.10 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3(RuO3)4 by Materials Project

SrCa3(RuO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.44–2.76 Å. 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 2.32–2.75 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 2.34–2.69 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 2.33–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca3(Ru2O7)2 by Materials Project

Sr3Ca3(Ru2O7)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.06 Å. There are three 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 2.30–2.68 Å. In the second 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 2.32–2.73 Å. In the third 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 2.31–2.74 Å. There are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Ru–O bond distances ranging from 2.00–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ru–O bond distances ranging from 1.98–2.04 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Ru–O bond distances ranging from 1.99–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, two Ca2+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and two Ru4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and two Ru4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Ru4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms.

36 MATERIALS SCIENCE↗