Materials Data on Sr2YMn2O7 by Materials Project

Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.08 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Y3+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Y3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.