Materials Data on C3N4 by Materials Project

C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C–N bond lengths are 1.54 Å. In the second C4+ site, C4+ is bonded to six equivalent N3- atoms to form CN6 octahedra that share corners with six equivalent CN4 tetrahedra and edges with six equivalent CN6 octahedra. All C–N bond lengths are 1.66 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four C4+ atoms.C₃N₄ 为黑锰矿（Hausmannite）型结构，结晶于立方晶系Fd-3m空间群。该结构为三维骨架结构。体系中存在两类不等价的四价碳（C⁴+）位点。在第一类C⁴+位点中，C⁴+与四个等价的三价氮（N³-）原子配位，形成共角连接的CN₄四面体。此类共角结构对应的八面体倾斜角为57°，所有C-N键长均为1.54 Å。在第二类C⁴+位点中，C⁴+与六个等价的N³-原子配位，形成CN₆八面体；该八面体与六个等价的CN₄四面体共角相连，并与六个等价的CN₆八面体共边相连。所有C-N键长均为1.66 Å。N³-原子以畸变的矩形跷跷板型配位几何与四个C⁴+原子成键。

搜集汇总

背景与挑战

背景概述

该数据集描述了由Materials Project提供的C3N4材料数据，其具有Hausmannite立方Fd-3m空间群结构，包含两种不等价的C4+位点：一种形成CN4四面体，另一种形成CN6八面体，N3-则以扭曲的矩形跷跷板状几何结构与C4+键合。