Materials Data on Ba5Na2Ru3O14 by Materials Project
Ba5Ru3Na2O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent RuO6 octahedra, corners with two equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.17–2.31 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. In the second 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 2.72–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.20 Å. In the fourth 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 2.70–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a faceface with one NaO6 octahedra, faces with six RuO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. There are three inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–27°. There is one shorter (1.83 Å) and four longer (1.92 Å) Ru–O bond length. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.87–2.09 Å. In the third Ru+5.33+ site, Ru+5.33+ 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 octahedra tilt angles range from 2–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom.