Materials Data on SrLa3MgAlO8 by Materials Project

Abstract

SrMgLa3AlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.47–2.75 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. There are three 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 2.35–2.77 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 2.33–2.77 Å. In the third 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 2.42–2.76 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Al–O bond distances ranging from 1.86–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five La3+ atoms to form distorted OLa5Mg octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OSrLa4Al octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Al3+ atom to form distorted OSrLa4Al octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Al3+ atom to form distorted OSr2La3Al octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to one Sr2+, one Mg2+, three La3+, and one Al3+ atom to form distorted OSrLa3MgAl octahedra that share corners with fourteen OLa5Mg octahedra, edges with two equivalent OSrLa3MgAl octahedra, and faces with eight OLa5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–54°.