Materials Data on Co2RuO4 by Materials Project

Co2RuO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.06 Å) and two longer (2.18 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ru4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru4+ and three Co2+ atoms.

Co₂RuO₄ 具有类尖晶石（spinel-like）结构，结晶于正交晶系（orthorhombic）的Imma空间群。该结构为三维骨架结构。Ru⁴+ 与6个O²- 配位形成RuO₆八面体，该八面体与6个等价的CoO₄四面体共享顶点，与2个等价的RuO₆八面体共享棱，同时与4个等价的CoO₆八面体共享棱。Ru-O键长分为两组：2个较短键长（2.00 Å）与4个较长键长（2.06 Å）。体系中存在2个不等价的Co²+ 位点。在第一个Co²+ 位点中，Co²+ 与4个O²- 配位形成CoO₄四面体，该四面体与6个等价的RuO₆八面体以及6个等价的CoO₆八面体共享顶点；共顶点八面体的倾斜角范围为55°~62°。该位点的Co-O键长分为两组：2个较短键长（1.97 Å）与2个较长键长（1.99 Å）。在第二个Co²+ 位点中，Co²+ 与6个O²- 配位形成CoO₆八面体，该八面体与6个等价的CoO₄四面体共享顶点，与2个等价的CoO₆八面体共享棱，同时与4个等价的RuO₆八面体共享棱。该位点的Co-O键长分为两组：4个较短键长（2.06 Å）与2个较长键长（2.18 Å）。体系中存在2个不等价的O²- 位点。在第一个O²- 位点中，O²- 以矩形跷跷板型配位环境与2个等价的Ru⁴+ 以及2个Co²+ 配位。在第二个O²- 位点中，O²- 以畸变矩形跷跷板型配位环境与1个Ru⁴+ 以及3个Co²+ 配位。