Materials Data on Sr2NdMn2O7 by Materials Project

Abstract

NdSr2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.77 Å) Nd–O bond lengths. 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 NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.94 Å) and five longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn+3.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Mn+3.50+ atoms.