Materials Data on Sr2La2MnZnO8 by Materials Project

Abstract

Sr2La2MnZnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two 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 2.49–2.80 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 2.38–2.80 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.81 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zn–O bond distances ranging from 2.03–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with sixteen OSr2La2MnZn octahedra, edges with six OSr3La2Mn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with four OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn4+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with six OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to two Sr2+, two La3+, one Mn4+, and one Zn2+ atom to form distorted OSr2La2MnZn octahedra that share corners with eleven OSr3La2Zn octahedra, edges with two equivalent OSr2La2MnZn octahedra, and faces with seven OSr3La2Zn octahedra. The corner-sharing octahedra tilt angles range from 1–55°.