Materials Data on Sr3LaMnCrO8 by Materials Project

Sr3LaCrMnO8 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 2.44–2.77 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 2.48–2.77 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 2.50–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.77 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn2+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Cr octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cr5+ atom to form distorted OSr3La2Cr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Cr5+ atom to form distorted OSr4LaCr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to three Sr2+, one La3+, one Cr5+, and one Mn2+ atom to form distorted OSr3LaMnCr octahedra that share corners with fourteen OSr3La2Mn octahedra, edges with two equivalent OSr3LaMnCr octahedra, and faces with eight OSr3La2Mn octahedra. The corner-sharing octahedra tilt angles range from 4–56°.