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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3LaZnRuO8 by Materials Project

Sr3LaZnRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.38–2.85 Å. In the second 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 2.48–2.86 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 2.49–2.83 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.83 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Zn2+ atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ru5+ atom to form distorted OSr3La2Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Zn octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four Sr2+, one La3+, and one Zn2+ atom to form distorted OSr4LaZn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaZnRuO6 by Materials Project

SrLaRuZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.49–2.83 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.85 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Zn–O bond distances ranging from 2.10–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La3Zn2RuO12 by Materials Project

Sr3La3RuZn2O12 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.40–2.96 Å. In the second 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 2.49–2.97 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 2.53–3.02 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ru–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Zn–O bond distances ranging from 1.98–2.47 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zn–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Sr2+, three La3+, and one Zn2+ atom to form distorted OSr2La3Zn octahedra that share corners with fourteen OSr2La3Zn octahedra, an edgeedge with one OSr4LaRu octahedra, and faces with four OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 17–54°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two La3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, three La3+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with fourteen OSr4LaRu octahedra, an edgeedge with one OSr2La3Zn octahedra, and faces with four OSr2La2ZnRu octahedra. The corner-sharing octahedra tilt angles range from 8–58°. In the seventh O2- site, O2- is bonded to two Sr2+, two La3+, one Ru5+, and one Zn2+ atom to form distorted OSr2La2ZnRu octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr3LaZnRu octahedra, and faces with five OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the eighth O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Zn2+ atom to form distorted OSr3LaZnRu octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr2La2ZnRu octahedra, and faces with six OSr2La3Zn octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the ninth O2- site, O2- is bonded to one Sr2+, three La3+, and two Zn2+ atoms to form distorted OSrLa3Zn2 octahedra that share corners with six OSr2La3Zn octahedra, edges with two OSr2La2ZnRu octahedra, and faces with five OSr2La3Zn octahedra. The corner-sharing octahedra tilt angles range from 1–58°.

36 MATERIALS SCIENCE↗