六氢-1,3,5-三硝基-1,3,5-三嗪（γ-黑索今）高压相的晶体结构

Crystal structure of the high-pressure phase of hexahydro-1,3,5-trinitro-1,3,5-triazine (gamma-RDX).

作者信息

Goto Naoyuki, Fujihisa Hiroshi, Yamawaki Hiroshi, Wakabayashi Kunihiko, Nakayama Yoshio, Yoshida Masatake, Koshi Mitsuo

机构信息

Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Tokyo 113-8656, Japan.

出版信息

J Phys Chem B. 2006 Nov 30;110(47):23655-9. doi: 10.1021/jp0635359.

DOI:10.1021/jp0635359

PMID:17125323

Abstract

The crystal structure of the high-pressure phase of hexahydro-1,3,5-trinitro-1,3,5-triazine (gamma-RDX), which is stable above 4 GPa at room temperature, was investigated by using infrared spectroscopy and powder X-ray diffraction measurements followed by Rietveld refinements using a diamond anvil cell (DAC). Although gamma and alpha phases were found to belong to the same space group Pbca, they exhibited a different crystal packing. The molecular structure of the gamma phase exhibited the same conformation as that of the alpha phase; however, the torsion angles of N-NO2 changed marginally.

摘要

六氢-1,3,5-三硝基-1,3,5-三嗪（γ-RDX）的高压相在室温下于4 GPa以上稳定，利用红外光谱和粉末X射线衍射测量，随后使用金刚石对顶砧（DAC）进行Rietveld精修，对其晶体结构进行了研究。虽然发现γ相和α相属于同一空间群Pbca，但它们表现出不同的晶体堆积。γ相的分子结构与α相的分子结构具有相同的构象；然而，N-NO₂的扭转角略有变化。