Materials Data on HoMn2O4 by Materials Project

HoMn2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.14 Å) and two longer (2.15 Å) Ho–O bond lengths. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.41 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.20 Å) and two longer (2.23 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent HoO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ho3+ and three Mn+2.50+ atoms.

HoMn₂O₄为尖晶石（Spinel）结构，结晶于单斜晶系C2/m空间群。该晶体结构为三维网状结构。Ho³+与4个O²-配位形成HoO₄四面体，该四面体与12个MnO₆八面体共享顶点。共享顶点的八面体倾斜角范围为55°~63°。Ho-O键长包含2个较短键长（2.14 Å）与2个较长键长（2.15 Å）。体系中存在3个不等价的Mn²·⁵+位点。在第一个Mn²·⁵+位点中，Mn²·⁵+与6个O²-配位形成MnO₆八面体，该八面体与6个等价的HoO₄四面体共享顶点，并与6个MnO₆八面体共享棱边。其Mn-O键长包含4个较短键长（1.97 Å）与2个较长键长（2.41 Å）。在第二个Mn²·⁵+位点中，Mn²·⁵+与6个O²-配位形成MnO₆八面体，该八面体与6个等价的HoO₄四面体共享顶点，并与6个MnO₆八面体共享棱边。其Mn-O键长包含4个较短键长（2.20 Å）与2个较长键长（2.23 Å）。在第三个Mn²·⁵+位点中，Mn²·⁵+与6个O²-配位形成MnO₆八面体，该八面体与6个等价的HoO₄四面体共享顶点，并与6个MnO₆八面体共享棱边。其Mn-O键长包含4个较短键长（2.08 Å）与2个较长键长（2.32 Å）。体系中同时存在3个不等价的O²-位点。在第一个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Ho³+和3个Mn²·⁵+原子结合。在第二个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Ho³+和3个Mn²·⁵+原子结合。在第三个O²-位点中，O²-以畸变矩形跷跷板状配位几何与1个Ho³+和3个Mn²·⁵+原子结合。