Materials Data on Hf3N4 by Materials Project

Hf3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN6 octahedra. All Hf–N bond lengths are 2.20 Å. In the second Hf4+ site, Hf4+ is bonded to four equivalent N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Hf–N bond lengths are 2.09 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms.

Hf₃N₄ 具有红锰矿（Hausmannite）型结构，结晶于立方晶系Fd-3m空间群，其晶体结构为三维网状。体系中存在两个不等价的Hf⁴+晶位。在第一个Hf⁴+晶位中，Hf⁴+与六个等价的N³-原子配位，形成HfN₆八面体；该八面体与六个等价的HfN₄四面体共顶点，同时与六个等价的HfN₆八面体共边，所有Hf–N键长均为2.20 Å。在第二个Hf⁴+晶位中，Hf⁴+与四个等价的N³-原子配位，形成共顶点的HfN₄四面体，共顶点八面体的倾斜角为57°，所有Hf–N键长均为2.09 Å。N³-原子以畸变矩形跷跷板型配位几何与四个Hf⁴+原子相连。

搜集汇总

背景与挑战

背景概述

该数据集由Materials Project提供，详细描述了Hf3N4的晶体结构特性，包括其Hausmannite结构、立方Fd-3m空间群以及三维结构中的两个不等价Hf4+位点，分别形成八面体和四面体配位，并给出了键长和几何构型信息。这些数据有助于材料科学家理解该化合物的原子级排列和化学键合行为，适用于材料设计和性能分析。