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DOE OSTI · 1715227

Materials Data on BaCuRu5O11 by Materials Project

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Abstract

BaRu5CuO11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent CuO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. There are two inequivalent Ru+3.80+ sites. In the first Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent CuO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.04 Å) and two longer (2.07 Å) Ru–O bond lengths. Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (1.91 Å) and two longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.80+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ru+3.80+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.80+ atoms.

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36 MATERIALS SCIENCEBa-Cu-O-RuBaCuRu5O11crystal structure

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2020-04-30. Materials Data on BaCuRu5O11 by Materials Project. https://doi.org/10.17188/1715227

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