Materials Data on Ho4RuBr5 by Materials Project

Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å. Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.

Ho₄RuBr₅ 结晶于四方晶系P4₂/nnm空间群。该结构为三维骨架结构。体系中存在三种不等价的钬（Ho）晶位。在第一种钬晶位中，钬原子与三个等价的钌原子及三个溴原子成键，形成兼具共顶点与共边连接的HoRu₃Br₃八面体。共顶点八面体的倾斜角范围为2°至15°。Ho-Ru键长存在差异：存在两个较短键长（2.81 Å）与一个较长键长（2.83 Å）；Ho-Br键长同样存在差异：一个较短键长为3.06 Å，两个较长键长为3.19 Å。在第二种钬晶位中，钬原子与一个钌原子及五个溴原子成键，形成畸变的HoRuBr₅八面体，该八面体与三个HoRu₃Br₃八面体共享顶点，并与八个HoRuBr₅八面体共享边。共顶点八面体的倾斜角范围为2°至15°。Ho-Ru键长为2.68 Å，Ho-Br键长分布于2.90 Å至3.22 Å之间。在第三种钬晶位中，钬原子与一个钌原子及五个溴原子成键，形成畸变的HoRuBr₅八面体，该八面体与一个HoRu₃Br₃八面体共享顶点，并与八个HoRuBr₅八面体共享边。共顶点八面体的倾斜角为14°。Ho-Ru键长为2.70 Å，Ho-Br键长分布于2.92 Å至3.19 Å之间。钌原子与六个钬原子成键，形成畸变的共边连接RuHo₆八面体。体系中存在四种不等价的溴（Br）晶位。在第一种溴晶位中，溴原子以畸变跷跷板构型与四个钬原子成键。在第二种溴晶位中，溴原子同样以畸变跷跷板构型与四个钬原子成键。在第三种溴晶位中，溴原子以三配位几何构型与三个钬原子成键。在第四种溴晶位中，溴原子以三配位几何构型与三个钬原子成键。