Materials Data on Sr2NdMn3O9 by Materials Project

Abstract

Sr2NdMn3O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.74 Å. There are two 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 six equivalent MnO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 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 six MnO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Nd3+, and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms.