Materials Data on Ba6Na2As2Ru2O17 by Materials Project

Abstract

Na2Ba6Ru2As2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent AsO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.29 Å) and three longer (2.38 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.84 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (3.02 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.90 Å) and three longer (2.10 Å) Ru–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one As5+ atom.