A Comparative Study of a High-Pressure Polymorph of I2O5 and its Ambient-Pressure Modification

被引：0
作者：
Teichtmeister, Tobias A. [1 ]
Johrendt, Dirk [2 ]
Bernhart, Alexander Hugo [1 ]
Heymann, Gunter [1 ]
Huppertz, Hubert [1 ]
机构：
[1] Univ Innsbruck, Dept Gen Inorgan & Theoret Chem, Innrain 80-82, A-6020 Innsbruck, Austria
[2] Ludwig Maximilians Univ Munchen, Dept Chem, Butenandtstr 5-13,Haus D, D-81377 Munich, Germany
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2024年 / 30卷 / 68期
关键词：
Crystal structure; High-pressure; Iodine pentoxide; Single-crystal; Solid-state chemistry; INITIO MOLECULAR-DYNAMICS; BOND-VALENCE PARAMETERS; CRYSTAL-STRUCTURE; X-RAY; STRUCTURE VALIDATION; IODINE; STATE; TOOL; DIFFRACTION; ENERGY;
D O I：
10.1002/chem.202402801
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A hitherto unknown modification of I2O5 was obtained from high-pressure/high-temperature syntheses in a Walker-type multianvil device at 8 GPa and 250 degrees C. HP-I2O5 crystallizes in the monoclinic crystal system with space group P21/c (no. 14) with the unit cell parameters a=12.0612(3) & Aring;, b=4.8613(2) & Aring;, c=6.9585(2) & Aring;, beta=100.10(1)degrees (at 173 K), and four formula units per cell. The single-crystal structure data are accompanied by powder X-ray diffraction data at ambient and elevated temperatures. Furthermore, DFT calculations were carried out to investigate the phase transition between the ambient-pressure polymorph NP-I2O5 to the newly synthesized high-pressure phase.
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页数：7
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