Materials Data on Ca3NdMn2O8 by Materials Project

Ca3NdMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.25–2.74 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 2°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 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 7°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms to form distorted OCa2Nd2Mn2 octahedra that share corners with ten OCa2Nd2Mn2 octahedra, edges with two equivalent OCa2Nd2Mn2 octahedra, and faces with eight OCaNd4Mn octahedra. The corner-sharing octahedra tilt angles range from 7–56°. In the third O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Mn+3.50+ atom to form distorted OCaNd4Mn octahedra that share corners with seventeen OCaNd4Mn octahedra, edges with four equivalent OCaNd4Mn octahedra, and faces with four equivalent OCa2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ca2+ and one Mn+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Nd3+, and one Mn+3.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Mn+3.50+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCaNd4Mn octahedra, edges with four equivalent OCa5Mn octahedra, and faces with four equivalent OCa2Nd2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.