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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr6La4Mg2Ru3O20 by Materials Project

Sr6Mg2La4Ru3O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with three equivalent SrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Sr–O bond distances ranging from 2.33–2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.79 Å. Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.92–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.50 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent SrO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.96–2.08 Å. In the second Ru4+ site, Ru4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ru–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent La3+, and one Ru4+ atom to form distorted OSrLa2Ru tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, edges with three OSr3Ru tetrahedra, and an edgeedge with one OSrLa2Mg trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form OLa4Mg2 octahedra that share corners with two equivalent OSrLa2Mg trigonal pyramids and edges with two equivalent OLa4Mg2 octahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Ru4+ atom to form distorted OSr3Ru tetrahedra that share corners with six OSr2LaRu tetrahedra and an edgeedge with one OSrLa2Ru tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ru4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSrLa2Ru tetrahedra, an edgeedge with one OSr2LaRu tetrahedra, and edges with two equivalent OSrLa2Mg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two equivalent La3+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, one Mg2+, and two equivalent La3+ atoms to form distorted OSrLa2Mg trigonal pyramids that share a cornercorner with one OLa4Mg2 octahedra, corners with four OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mg2+, and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.04 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 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 20–24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2MgRuO8 by Materials Project

Sr2MgLa2RuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.77 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.79 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.13 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 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 2.47–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.62 Å. There are three 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 23–28°. There are a spread of Ru–O bond distances ranging from 2.03–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La4Mg2RuO12 by Materials Project

Sr2Mg2La4RuO12 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.78 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.96–2.28 Å. There are two 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 2.33–2.82 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 2.49–2.80 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.12 Å) Ru–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five equivalent La3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with sixteen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and four La3+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMgRuO6 by Materials Project

SrMgLaRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.89 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La2Mg(RuO6)2 by Materials Project

Sr4MgLa2(RuO6)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 2.44–2.77 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 2.35–2.78 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OLa4Mg2 octahedra, and faces with eight OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OSr4LaRu octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr4LaRu octahedra, edges with eight equivalent OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.

36 MATERIALS SCIENCE↗