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

被引：33
|
作者：
Goto, Naoyuki
Fujihisa, Hiroshi
Yamawaki, Hiroshi
Wakabayashi, Kunihiko
Nakayama, Yoshio
Yoshida, Masatake
Koshi, Mitsuo
机构：
[1] Univ Tokyo, Sch Engn, Dept Chem Syst Engn, Bunkyo Ku, Tokyo 1138656, Japan
[2] Natl Inst Adv Ind Sci & Technol AIST, Res Inst Instrumentat Frontier, Tsukuba, Ibaraki 3058565, Japan
[3] Natl Inst Adv Ind Sci & Technol, Res Ctr Explos Safety, Tsukuba, Ibaraki 3058565, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 47期
关键词：
D O I：
10.1021/jp0635359
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：23655 / 23659
页数：5
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