Materials Data on SrNdMnO4 by Materials Project

SrNdMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.40–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.75 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Mn3+ atom to form distorted OSrNd4Mn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn3+ atom to form distorted OSr4NdMn octahedra that share corners with seventeen OSr2Nd2Mn2 octahedra, edges with eight OSrNd4Mn octahedra, and faces with four equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–53°.