Materials Data on V4Ni2N by Materials Project

V4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All V–Ni bond lengths are 2.34 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.58 Å) and two longer (2.87 Å) V–Ni bond lengths. Both V–N bond lengths are 2.01 Å. Ni is bonded in a 12-coordinate geometry to nine V and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.51 Å. N is bonded to six equivalent V atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 35°.

V4Ni2N 晶体属于立方晶系 Fd-3m 空间群。结构为三维。存在两种不等价的钒（V）位点。第一个钒（V）位点中，钒原子以六配位几何构型与六个等价的镍（Ni）原子成键。所有V–Ni键的键长均为2.34 Å。第二个钒（V）位点中，钒原子以扭曲的150度弯曲几何构型与四个等价的镍（Ni）原子和两个等价的氮（N）原子成键。存在两种较短的（2.58 Å）和两种较长的（2.87 Å）V–Ni键长。所有V–N键的键长均为2.01 Å。镍（Ni）原子以十二配位几何构型与九个钒（V）原子和三个等价的镍（Ni）原子成键。所有Ni–Ni键的键长均为2.51 Å。氮（N）原子与六个等价的钒（V）原子成键，形成共顶点的NV6八面体。共顶点八面体的倾斜角为35°。