Materials Data on Ba8Mn6Co2ClO22 by Materials Project

Abstract

Ba8Co2Mn6ClO22 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six MnO6 octahedra, faces with four BaO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ba–O bond distances ranging from 2.92–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (2.95 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.25 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, corners with six equivalent MnO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.91–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 3.00–3.23 Å. There are one shorter (3.27 Å) and two longer (3.40 Å) Ba–Cl bond lengths. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.67+, and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn+3.67+, and one Co+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Co+3.50+, and three equivalent Cl1- atoms. There are one shorter (3.17 Å) and two longer (3.45 Å) O–Cl bond lengths. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.