Materials Data on Sr3NdMn2O8 by Materials Project

Abstract

Sr3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.45–2.78 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 2.44–2.79 Å. In the third 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 2.43–2.79 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 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 corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with six OSr4NdMn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with sixteen OSr3NdMn2 octahedra, edges with six OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Mn+3.50+ atom to form distorted OSr3Nd2Mn octahedra that share corners with seventeen OSr3NdMn2 octahedra, edges with four OSr5Mn octahedra, and faces with four equivalent OSr3NdMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Mn+3.50+ atoms to form distorted OSr3NdMn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two equivalent OSr3NdMn2 octahedra, and faces with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–57°.