Materials Data on Ca5(GaN2)2 by Materials Project

Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.47 Å. Ga is bonded in a water-like geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ga–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

Ca₅(GaN₂)₂结晶于正交晶系（orthorhombic）Cmce空间群，其结构为三维框架。体系中存在三个不等价的Ca原子位点：在第一个Ca位点，Ca原子以畸变跷跷板型配位几何与四个N原子成键，Ca–N键长分布范围为2.47~2.51 Å；在第二个Ca位点，Ca原子以正方形平面配位几何与四个N原子成键，存在两个较短（2.42 Å）和两个较长（2.47 Å）的Ca–N键长；在第三个Ca位点，Ca原子以畸变矩形跷跷板型配位几何与四个N原子成键，Ca–N键长分布范围为2.41~2.47 Å。Ga原子以类水构型配位几何与两个N原子成键，存在一个较短（1.97 Å）和一个较长（2.01 Å）的Ga–N键长。体系中存在两个不等价的N原子位点：在第一个N位点，N原子与五个Ca原子和一个Ga原子成键，形成共顶与共边混合的NCa₅Ga八面体，共顶八面体的倾斜角范围为0°~49°；在第二个N位点，N原子与五个Ca原子和一个Ga原子成键，形成共顶与共边混合的NCa₅Ga八面体，共顶八面体的倾斜角范围为0°~49°。