Materials Data on SrPr2Mn3O9 by Materials Project

SrPr2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms.

SrPr₂Mn₃O₉为正交晶系钙钛矿衍生结构，结晶于单斜晶系P2₁/c空间群。该结构为三维结构。Sr²⁺以12配位构型与12个O²⁻原子成键，Sr-O键长分布范围为2.51~3.09埃。存在两个非等价的Pr³⁺位点：在第一个Pr³⁺位点中，Pr³⁺以9配位构型与9个O²⁻原子成键，Pr-O键长分布范围为2.41~2.94埃；在第二个Pr³⁺位点中，Pr³⁺同样以9配位构型与9个O²⁻原子成键，Pr-O键长分布范围同样为2.41~2.94埃。存在四个非等价的Mn⁺3.33+位点：在第一个Mn⁺3.33+位点中，Mn⁺3.33+与6个O²⁻原子成键形成共顶连接的MnO₆八面体，共顶八面体的倾斜角范围为15°~25°，Mn-O键长分布范围为1.97~2.02埃；在第二个Mn⁺3.33+位点中，Mn⁺3.33+与6个O²⁻原子成键形成共顶连接的MnO₆八面体，共顶八面体的倾斜角范围为19°~25°，所有Mn-O键长均为1.99埃；在第三个Mn⁺3.33+位点中，Mn⁺3.33+与6个O²⁻原子成键形成共顶连接的MnO₆八面体，共顶八面体的倾斜角范围为15°~25°，Mn-O键长分布范围为1.97~2.01埃；在第四个Mn⁺3.33+位点中，Mn⁺3.33+与6个O²⁻原子成键形成共顶连接的MnO₆八面体，共顶八面体的倾斜角范围为19°~25°，所有Mn-O键长均为1.99埃。存在九个非等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以5配位构型分别与1个Sr²⁺、2个Pr³⁺以及2个Mn⁺3.33+原子成键；在第二个O²⁻位点中，O²⁻以5配位构型分别与1个Sr²⁺、2个Pr³⁺以及2个Mn⁺3.33+原子成键；在第三个O²⁻位点中，O²⁻以3配位构型分别与2个等价Sr²⁺、2个Pr³⁺以及2个Mn⁺3.33+原子成键；在第四个O²⁻位点中，O²⁻以5配位构型分别与1个Sr²⁺、2个Pr³⁺以及2个Mn⁺3.33+原子成键；在第五个O²⁻位点中，O²⁻以5配位构型分别与1个Sr²⁺、2个等价Pr³⁺以及2个Mn⁺3.33+原子成键；在第六个O²⁻位点中，O²⁻以2配位构型分别与2个等价Sr²⁺、2个等价Pr³⁺以及2个等价Mn⁺3.33+原子成键；在第七个O²⁻位点中，O²⁻以2配位构型分别与2个等价Sr²⁺、2个等价Pr³⁺以及2个等价Mn⁺3.33+原子成键；在第八个O²⁻位点中，O²⁻以5配位构型分别与1个Sr²⁺、2个等价Pr³⁺以及2个Mn⁺3.33+原子成键；在第九个O²⁻位点中，O²⁻以2配位构型分别与1个Sr²⁺、2个Pr³⁺以及2个Mn⁺3.33+原子成键。