Materials Data on Sr2La2MgMnO8 by Materials Project

Abstract

Sr2MgLa2MnO8 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 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 2.53–2.80 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 2.49–2.87 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 1.95–2.28 Å. There are two inequivalent La3+ sites. In the first 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 2.32–2.93 Å. In the second 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 2.33–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 47–56°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Mg2+, two equivalent La3+, and one Mn4+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share edges with two equivalent OLa4Mg2 octahedra and faces with four equivalent OSrLa3Mg2 octahedra. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with thirteen OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with three OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with eleven OSr4Mn2 octahedra, edges with five OSr5Mn octahedra, and faces with three OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five La3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, one Mg2+, and three La3+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Mn4+ atoms to form distorted OSr3LaMn2 octahedra that share corners with nine OSr5Mn octahedra, edges with two OSr3LaMn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to one Sr2+, two equivalent Mg2+, and three La3+ atoms to form distorted OSrLa3Mg2 octahedra that share corners with seven OSr5Mn octahedra, edges with two OSr3LaMn2 octahedra, and faces with two equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°.