DOI: 10.17188/1284855
title: Materials Data on Ba13Ru10BrO36 by Materials Project

description: Ba13Ru10O36Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ba–O bond distances ranging from 2.87–2.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.02 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ba–O bond distances ranging from 2.87–2.99 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.86–3.02 Å. The Ba–Br bond length is 3.22 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Br1- atoms. There are two shorter (2.54 Å) and one longer (2.65 Å) Ba–O bond lengths. Both Ba–Br bond lengths are 3.33 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are nine inequivalent Ru+4.70+ sites. In the first Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form distorted RuO6 octahedra that share corners with three BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.84–2.15 Å. In the second Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ru–O bond lengths. In the third Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form distorted RuO6 octahedra that share corners with three BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.84–2.16 Å. In the fourth Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ru–O bond distances ranging from 2.00–2.03 Å. In the fifth Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ru–O bond lengths are 2.02 Å. In the sixth Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form distorted RuO6 octahedra that share corners with three BaO12 cuboctahedra, faces with three BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.84–2.16 Å. In the seventh Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.01 Å) and three longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ru–O bond lengths are 2.02 Å. In the ninth Ru+4.70+ site, Ru+4.70+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ru–O bond lengths are 2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.70+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.70+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.70+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ru+4.70+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+4.70+ atoms to form distorted face-sharing OBa4Ru2 octahedra. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ru+4.70+ atoms to form distorted face-sharing OBa4Ru2 octahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ru+4.70+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ru+4.70+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.70+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.70+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.70+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ru+4.70+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ru+4.70+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ru+4.70+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.70+ atoms. Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.