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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Fe2RuO9 by Materials Project

Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4FeRu octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Fe2Ru2O11 by Materials Project

Sr6Ru2Fe2O11 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 distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.86 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 2.52–2.87 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, a cornercorner with one FeO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.80 Å. Ru2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one SrO7 pentagonal bipyramid and corners with three equivalent FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with two equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with twelve OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with two equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra, edges with three OSr4Ru2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru2+ atom to form distorted OSr5Ru octahedra that share corners with eleven OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–60°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru2+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4Ru2 octahedra and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3FeRuO7 by Materials Project

Sr3FeRuO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.42–2.76 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 2.58–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 9–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4FeRu octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with nine OSr4FeRu octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeRu octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeRuO6 by Materials Project

Sr2FeRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ru5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4FeRuO8 by Materials Project

Sr4FeRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm 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 2.45–2.81 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 2.48–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Fe2Ru2O13 by Materials Project

Sr8Ru2Fe2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three equivalent SrO7 pentagonal bipyramids, a cornercorner with one FeO5 square pyramid, edges with three equivalent SrO7 pentagonal bipyramids, an edgeedge with one FeO5 square pyramid, and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.76 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 2.53–2.84 Å. Ru2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with two equivalent FeO5 square pyramids, and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with four equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded to four Sr2+, one Ru2+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and faces with five OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with three OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 6–63°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru2+ atom to form OSr5Ru octahedra that share corners with thirteen OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.

36 MATERIALS SCIENCE↗