Materials Data on PH4BrN4 by Materials Project

(H2)2PN4Br crystallizes in the tetragonal P4/nbm space group. The structure is one-dimensional and consists of eight hydrogen molecules and four PN4Br ribbons oriented in the (0, 0, 1) direction. In each PN4Br ribbon, P5+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N2- atoms. All P–N bond lengths are 1.67 Å. N2- is bonded in a 1-coordinate geometry to one P5+, one N2-, and one Br1- atom. The N–N bond length is 1.46 Å. The N–Br bond length is 3.30 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent N2- atoms.

(H₂)₂PN₄Br结晶于四方晶系P4/nbm空间群。该结构为一维结构，包含八个氢分子与四条沿(0, 0, 1)方向取向的PN₄Br带。在每条PN₄Br带中，五价磷阳离子(P⁵⁺)以畸变的类矩形跷跷板构型与四个等价的二价氮阴离子(N²⁻)成键，所有P–N键长均为1.67 Å。二价氮阴离子(N²⁻)采用单配位几何构型，与一个五价磷阳离子、一个二价氮阴离子及一个一价溴阴离子(Br¹⁻)成键，其N–N键长为1.46 Å，N–Br键长为3.30 Å。一价溴阴离子(Br¹⁻)以四配位几何构型与四个等价的二价氮阴离子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了化合物PH4BrN4的晶体结构数据，显示其结晶于四方晶系P4/nbm空间群，具有一维结构特征，由氢分子和PN4Br带状单元组成。关键结构参数包括P–N、N–N和N–Br的键长，以及P5+、N2-和Br1-离子的配位几何，揭示了材料的基本化学键合和空间排列。