Materials Data on BaLaMn2O6 by Materials Project

BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

BaLaMn₂O₆为立方钙钛矿（Perovskite）衍生结构，结晶于正交晶系Immm空间群。该结构为三维框架结构。Ba²⁺与12个O²⁻配位形成BaO₁₂立方八面体，该配位多面体与12个等价的BaO₁₂立方八面体共享顶点，与6个等价的LaO₁₂立方八面体共享面，同时与8个等价的MnO₆八面体共享面。Ba—O键存在两种键长：10个较短键长（2.80 Å）与2个较长键长（2.81 Å）。
La³⁺与12个O²⁻配位形成LaO₁₂立方八面体，该配位多面体与12个等价的LaO₁₂立方八面体共享顶点，与6个等价的BaO₁₂立方八面体共享面，同时与8个等价的MnO₆八面体共享面。La—O键同样存在两种键长：10个较短键长（2.80 Å）与2个较长键长（2.81 Å）。
Mn⁺3.50与6个O²⁻配位形成MnO₆八面体，该八面体与6个等价的MnO₆八面体共享顶点，与4个等价的BaO₁₂立方八面体共享面，同时与4个等价的LaO₁₂立方八面体共享面。共顶点八面体的倾斜角为0°。所有Mn—O键长均为1.98 Å。
该结构包含10种不等价的O²⁻位点。第1个O²⁻位点中，O²⁻以畸变直线型配位模式与2个等价的Ba²⁺、2个等价的La³⁺及2个等价的Mn⁺3.50原子结合，O—Mn键长均为1.98 Å。第2至第8个O²⁻位点的配位环境与第1个位点完全一致，O—Mn键长亦均为1.98 Å。第9、第10个O²⁻位点中，O²⁻同样以畸变直线型配位模式与2个等价的Ba²⁺、2个等价的La³⁺及2个等价的Mn⁺3.50原子结合，未明确标注其O—Mn键长。