Materials Data on BaLaMnSbO6 by Materials Project

BaLaMnSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.90 Å) La–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.17 Å) and four longer (2.20 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Sb5+ atom.

BaLaMnSbO₆为正交钙钛矿衍生结构，结晶于四方晶系I-4空间群。该结构呈三维特征。Ba²+与12个O²-原子键合，形成扭曲的BaO₁₂立方八面体；该立方八面体与12个等价的BaO₁₂立方八面体共享顶点，与4个等价的MnO₆八面体共享面，且与4个等价的SbO₆八面体共享面。Ba–O键长分布范围为2.78–3.15埃。La³+以八配位几何构型与8个O²-原子键合，存在4个较短的La–O键（2.48埃）和4个较长的La–O键（2.90埃）。Mn²+与6个O²-原子键合形成MnO₆八面体，该八面体与6个等价的SbO₆八面体共享顶点，并与4个等价的BaO₁₂立方八面体共享面；共享顶点的八面体倾斜角范围为0–27°；Mn–O键存在2个较短键（2.17埃）和4个较长键（2.20埃）。Sb⁵+与6个O²-原子键合形成SbO₆八面体，该八面体与6个等价的MnO₆八面体共享顶点，并与4个等价的BaO₁₂立方八面体共享面；共享顶点的八面体倾斜角范围为0–27°；Sb–O键存在2个较短键（2.01埃）和4个较长键（2.02埃）。存在两个不等价的O²-位点：在第一个O²-位点中，O²-以扭曲的线性几何构型与2个等价的Ba²+、2个等价的La³+、1个Mn²+和1个Sb⁵+原子键合；在第二个O²-位点中，O²-以四配位几何构型与2个等价的Ba²+、1个La³+、1个Mn²+和1个Sb⁵+原子键合。