Materials Data on Sr3La4O9 by Materials Project

Abstract

La4Sr3O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.83 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.86 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (3.06 Å) Sr–O bond lengths. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.37 Å) and three longer (2.51 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.60 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.40 Å) and three longer (2.42 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.81 Å) La–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing OSr3La2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three La3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three La3+ atoms.