Materials Data on Cr3N4 by Materials Project

Cr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Cr–N bond lengths are 1.82 Å. In the second Cr4+ site, Cr4+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with six equivalent CrN6 octahedra. All Cr–N bond lengths are 2.02 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms.

Cr3N4 具有黑锰矿（Hausmannite）型结构，结晶于立方晶系Fd-3m空间群。该晶体结构为三维空间结构。晶体中存在两个不等价的Cr⁴+位点。在第一个Cr⁴+位点中，Cr⁴+与四个等价的N³-原子成键，形成共角CrN4四面体。共角八面体的倾斜角为56°，所有Cr–N键长均为1.82 Å。在第二个Cr⁴+位点中，Cr⁴+与六个等价的N³-原子成键，形成CrN6八面体；该八面体与六个等价的CrN4四面体共角，并与六个等价的CrN6八面体共边。此处所有Cr–N键长均为2.02 Å。N³-以畸变的矩形跷跷板型配位几何与四个Cr⁴+原子成键。