Materials Data on La2MnFeSe2O3 by Materials Project

Abstract

La2MnFeSe2O3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.38 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) La–O bond lengths. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.83 Å. Both Mn–O bond lengths are 2.07 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.81 Å. Both Fe–O bond lengths are 2.10 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+, two equivalent Mn2+, and two equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mn2+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.