Materials Data on Ba2Pr2Co4O11 by Materials Project

Ba2Pr2Co4O11 crystallizes in the orthorhombic Cmmm 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, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.01 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 1.88–2.04 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.80–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to four Pr3+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to four Pr3+ and two equivalent Co3+ atoms.

Ba₂Pr₂Co₄O₁₁结晶于正交晶系（orthorhombic）Cmmm空间群，其结构为三维骨架结构。Ba²⁺与12个O²⁻配位形成BaO₁₂立方八面体（BaO₁₂ cuboctahedra），该立方八面体与4个等价的BaO₁₂立方八面体共享顶点、与另外4个等价的BaO₁₂立方八面体共面、与4个CoO₆八面体（CoO₆ octahedra）共面，同时与4个CoO₅四方锥（CoO₅ square pyramids）共面。Ba—O键长分布范围为2.83~3.01 Å。
体系存在3个不等价的Pr³⁺配位位点。在首个Pr³⁺位点中，Pr³⁺以10配位几何与10个O²⁻配位，Pr—O键长分布范围为2.55~2.85 Å；第二、第三个Pr³⁺位点的配位环境与首个位点完全一致，Pr³⁺均以10配位几何结合10个O²⁻，Pr—O键长分布范围同样为2.55~2.85 Å。
体系存在4个不等价的Co³⁺配位位点。在首个Co³⁺位点中，Co³⁺与5个O²⁻配位形成CoO₅四方锥，该四方锥与5个CoO₆八面体共享顶点、与4个等价的BaO₁₂立方八面体共面，共享顶点的八面体倾斜角范围为0°~17°，Co—O键长分布范围为1.88~2.04 Å。
在第二个Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与1个CoO₆八面体共享顶点、与5个CoO₅四方锥共享顶点、与4个等价的BaO₁₂立方八面体共面，共享顶点的八面体倾斜角为0°，Co—O键长分布范围为1.83~2.12 Å。
第三个Co³⁺位点的配位环境与首个Co³⁺位点类似：Co³⁺与5个O²⁻配位形成CoO₅四方锥，该四方锥与5个CoO₆八面体共享顶点、与4个等价的BaO₁₂立方八面体共面，共享顶点的八面体倾斜角范围为0°~15°，Co—O键长分布范围为1.90~2.13 Å。
第四个Co³⁺位点的配位环境与第二个Co³⁺位点完全一致：Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与1个CoO₆八面体共享顶点、与5个CoO₅四方锥共享顶点、与4个等价的BaO₁₂立方八面体共面，共享顶点的八面体倾斜角为0°，Co—O键长分布范围为1.80~2.14 Å。
体系存在8个不等价的O²⁻配位位点。
在首个O²⁻位点中，O²⁻以6配位几何与2个等价的Ba²⁺、2个等价的Pr³⁺以及2个Co³⁺配位；第二、第三及第六个O²⁻位点的配位环境与首个位点完全一致，O²⁻均以6配位几何结合2个等价的Ba²⁺、2个等价的Pr³⁺以及2个Co³⁺。
在第四个O²⁻位点中，O²⁻与4个等价的Ba²⁺和2个Co³⁺配位，形成兼具畸变边共享与顶点共享特征的OBa₄Co₂八面体（OBa₄Co₂ octahedra），共享顶点的八面体倾斜角为7°；第五个O²⁻位点的配位环境与第四个位点完全一致，O²⁻与4个等价的Ba²⁺和2个Co³⁺配位，形成兼具畸变边共享与顶点共享特征的OBa₄Co₂八面体，共享顶点的八面体倾斜角为7°。
在第七个O²⁻位点中，O²⁻以直线型配位几何与4个Pr³⁺以及2个等价的Co³⁺配位；第八个O²⁻位点的配位环境与第七个位点完全一致，O²⁻以直线型配位几何结合4个Pr³⁺以及2个等价的Co³⁺。