Materials Data on Ca5(CoN2)2 by Materials Project

Ca5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.63 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded to five Ca2+ and one Co1+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–23°.

Ca₅(CoN₂)₂ 结晶于四方晶系P4/ncc空间群。该晶体为三维框架结构，存在两个不等价的Ca²+位点。在第一个Ca²+位点中，Ca²+采取平面正方形配位几何，与四个等价的N³-原子成键，所有Ca–N键长均为2.64 Å。在第二个Ca²+位点中，Ca²+采取矩形类跷板式配位几何，与四个等价的N³-原子成键，Ca–N键长分布区间为2.39~2.63 Å。Co⁺采取直线型配位几何，与两个等价的N³-原子成键，两条Co–N键长均为1.80 Å。N³-与五个Ca²+和一个Co⁺原子成键，形成兼具畸变棱共用与角共用的NCa₅Co八面体结构，该类角共用八面体的倾斜角范围为2°~23°。