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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Ru2Cl2O9 by Materials Project

Ba5Ru2Cl2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.73 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.54 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with six equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBa4Ru2 octahedra, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ru2Cl2O9 by Materials Project

Ba5Ru2Cl2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.23 Å. There are two shorter (3.26 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. The Ba–Cl bond length is 3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are three shorter (2.72 Å) and one longer (2.89 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.17–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. The Ba–Cl bond length is 3.21 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.14 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent ClBa5 trigonal bipyramids, an edgeedge with one ClBa5 trigonal bipyramid, and faces with two equivalent OBa4Ru2 octahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, edges with two equivalent OBa4Ru2 octahedra, and edges with two equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗