Materials Data on BaYMn2O6 by Materials Project
YBaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.28 Å. Y3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.90 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ and two equivalent Mn+3.50+ atoms.