Materials Data on La2MnFeSe2O3 by Materials Project

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.

La₂MnFeSe₂O₃ 结晶于斜方晶系（orthorhombic）的Immm空间群，其晶体结构为三维结构。La³+以四配位几何构型与四个等价的Se²-及四个等价的O²-成键，所有La-Se键长均为3.38 Å。La-O键长分为两组，包含两条较短的2.39 Å键与两条较长的2.41 Å键。Mn²+以畸变直线型几何构型与四个等价的Se²-及两个等价的O²-成键，所有Mn-Se键长均为2.83 Å，两条Mn-O键长均为2.07 Å。Fe²+以畸变直线型几何构型与四个等价的Se²-及两个等价的O²-成键，所有Fe-Se键长均为2.81 Å，两条Fe-O键长均为2.10 Å。Se²-以12配位几何构型与四个等价的La³+、两个等价的Mn²+及两个等价的Fe²+成键。该结构存在两种不等价的O²-位点：在第一种O²-位点中，O²-以平面正方形配位几何构型与两个等价的Mn²+及两个等价的Fe²+成键；在第二种O²-位点中，O²-与四个等价的La³+成键，形成兼具边共享与角共享特征的OLa₄四面体结构。