Materials Data on Nb4N3 by Materials Project

Nb4N3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Nb4N3 sheet oriented in the (0, 0, 1) direction. Nb+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.15 Å) and two longer (2.44 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Nb+2.25+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Nb+2.25+ atoms.四氮化三铌（Nb₄N₃）结晶于四方晶系P4/mmm空间群。该结构为二维层状结构，包含1片沿(0,0,1)晶向取向的Nb₄N₃层片。价态为+2.25的铌离子（Nb^2.25+）以畸变的类矩形跷跷板配位几何与4个N^3-原子成键，其Nb–N键长分为两组：2个较短键长为2.15埃，2个较长键长为2.44埃。体系中存在2个不等价的N^3-位点：在第一个N^3-位点中，N^3-以四配位几何与4个等价的Nb^2.25+离子成键；在第二个N^3-位点中，N^3-以体心立方配位几何与8个等价的Nb^2.25+离子成键。