Materials Data on SrCa3Mn2O8 by Materials Project

Abstract

SrCa3Mn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm 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 2.39–2.68 Å. 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 2.28–2.69 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 2.39–2.68 Å. In the third 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 2.28–2.69 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ 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 1.89–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn4+ atoms to form distorted OCa4Mn2 octahedra that share corners with fourteen OCa4Mn2 octahedra, edges with two equivalent OCa4Mn2 octahedra, and faces with eight OSrCa4Mn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with fourteen OSr2Ca2Mn2 octahedra, edges with two equivalent OSr2Ca2Mn2 octahedra, and faces with eight OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCa5Mn octahedra, edges with eight OCa5Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OCa5Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the sixth O2- site, O2- is bonded to five Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OCa5Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.