Materials Data on Co3Cu3(TeO6)2 by Materials Project

Co3Cu3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are four shorter (2.06 Å) and two longer (2.29 Å) Co–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co+3.33+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+, two equivalent Cu2+, and one Te4+ atom.

Co₃Cu₃(TeO₆)₂ 为源自黑锰矿（Hausmannite）的晶体结构，结晶于立方晶系I2₁3空间群。该结构为三维骨架结构。平均价态为+3.33的钴离子（Co⁺³·₃₃）与六个氧离子（O²⁻）配位，形成畸变的CoO₆八面体；该八面体与2个等价的TeO₆八面体共顶点、与4个等价的CoO₆八面体共顶点，同时与2个等价的TeO₆八面体共边、与4个等价的CuO₆八面体共边。共顶点八面体的倾斜角介于46°至63°之间。Co—O键长存在4个较短键长（2.06 Å）与2个较长键长（2.29 Å）。二价铜离子（Cu²⁺）与六个氧离子配位，形成畸变的CuO₆八面体；该八面体与2个等价的TeO₆八面体共顶点、与4个等价的CuO₆八面体共顶点，同时与2个等价的TeO₆八面体共边、与4个等价的CoO₆八面体共边。共顶点八面体的倾斜角介于46°至65°之间。Cu—O键长分布范围为1.94 Å至2.37 Å。四价碲离子（Te⁴⁺）与六个氧离子配位，形成TeO₆八面体；该八面体与3个等价的CoO₆八面体共顶点、与3个等价的CuO₆八面体共顶点，同时与3个等价的CoO₆八面体共边、与3个等价的CuO₆八面体共边。共顶点八面体的倾斜角为46°。Te—O键长存在3个较短键长（1.97 Å）与3个较长键长（1.99 Å）。体系中存在2种不等价氧离子位点。在第一种氧离子位点中，氧离子以畸变的矩形跷跷板型配位几何，与2个等价的平均价态+3.33的钴离子、1个二价铜离子以及1个四价碲离子配位。在第二种氧离子位点中，氧离子以畸变的矩形跷跷板型配位几何，与1个平均价态+3.33的钴离子、2个等价的二价铜离子以及1个四价碲离子配位。