Materials Data on Sr3CaMn2O8 by Materials Project
Sr3CaMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm 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 2.48–2.71 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 2.41–2.72 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 2.48–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 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 is five shorter (1.92 Å) and one longer (1.97 Å) Mn–O bond length. 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 1.92–1.99 Å. There are six inequivalent O2- sites. In the first 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 OSr5Mn octahedra, edges with eight OSrCa4Mn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSrCa4Mn octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. 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 OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth 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 OSr4CaMn octahedra, edges with two equivalent OSr2Ca2Mn2 octahedra, and faces with eight OSrCa4Mn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with fourteen OSr4CaMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–56°.