Materials Data on BaSm(CoO3)2 by Materials Project

BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.92 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.51–2.81 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SmO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.51–2.81 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.91–2.02 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a linear geometry to four Sm3+ and two equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sm3+ and two equivalent Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Sm3+, and two equivalent Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sm3+, and two equivalent Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two Co+3.50+ atoms.

BaSm(CoO₃)₂具有立方钙钛矿（Perovskite）衍生结构，结晶于正交晶系Pmmm空间群。该结构为三维框架。Ba²⁺与十二个O²⁻原子配位，形成BaO₁₂立方八面体，该立方八面体与四个等价BaO₁₂立方八面体共享顶点、与八个SmO₁₂立方八面体共享顶点，同时与两个等价SmO₁₂立方八面体、四个等价BaO₁₂立方八面体及八个CoO₆八面体共享面。Ba—O键的键长分布范围为2.76~2.92 Å。
存在两个非等价的Sm³⁺位点。在第一个Sm³⁺位点中，Sm³⁺与十二个O²⁻原子配位，形成SmO₁₂立方八面体，该立方八面体与四个等价SmO₁₂立方八面体共享顶点、与八个等价BaO₁₂立方八面体共享顶点，同时与两个等价BaO₁₂立方八面体、四个SmO₁₂立方八面体及八个CoO₆八面体共享面。Sm—O键的键长分布范围为2.51~2.81 Å。在第二个Sm³⁺位点中，Sm³⁺与十二个O²⁻原子配位，形成SmO₁₂立方八面体，该立方八面体与四个等价SmO₁₂立方八面体共享顶点、与八个等价BaO₁₂立方八面体共享顶点，同时与两个等价BaO₁₂立方八面体、四个SmO₁₂立方八面体及八个CoO₆八面体共享面。Sm—O键的键长分布范围为2.51~2.81 Å。
存在两个非等价的Co⁺3.50+位点。在第一个Co⁺3.50+位点中，Co⁺3.50+与六个O²⁻原子配位，形成CoO₆八面体，该八面体与六个CoO₆八面体共享顶点，同时与四个等价BaO₁₂立方八面体及四个SmO₁₂立方八面体共享面。共享顶点的八面体倾斜角范围为0~10°。Co—O键的键长分布范围为1.91~2.02 Å。在第二个Co⁺3.50+位点中，Co⁺3.50+与六个O²⁻原子配位，形成CoO₆八面体，该八面体与六个CoO₆八面体共享顶点，同时与四个等价BaO₁₂立方八面体及四个SmO₁₂立方八面体共享面。共享顶点的八面体倾斜角范围为0~13°。Co—O键的键长分布范围为1.86~2.00 Å。
存在七个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与四个等价Ba²⁺及两个等价Co⁺3.50+原子配位，形成畸变边共享与顶点共享混合型的OBa₄Co₂八面体，其共享顶点的八面体倾斜角为0°。在第二个O²⁻位点中，O²⁻与四个等价Ba²⁺及两个等价Co⁺3.50+原子配位，形成畸变边共享与顶点共享混合型的OBa₄Co₂八面体，其共享顶点的八面体倾斜角为0°。在第三个O²⁻位点中，O²⁻呈线性配位几何，与四个Sm³⁺及两个等价Co⁺3.50+原子成键。在第四个O²⁻位点中，O²⁻呈畸变线性配位几何，与四个Sm³⁺及两个等价Co⁺3.50+原子成键。在第五个O²⁻位点中，O²⁻为六配位几何，与两个等价Ba²⁺、两个Sm³⁺及两个等价Co⁺3.50+原子成键。在第六个O²⁻位点中，O²⁻为二配位几何，与两个等价Ba²⁺、两个Sm³⁺及两个等价Co⁺3.50+原子成键。在第七个O²⁻位点中，O²⁻为二配位几何，与两个等价Ba²⁺、两个等价Sm³⁺及两个Co⁺3.50+原子成键。