Disorder induced polymorphic transitions in the high hydrogen density compound Sr( BH4) 2( NH3BH3) 2+

Jorgensen Mathias; Lee Young-Su; Bjerring Morten; Jepsen Lars H.; Akbey Umit; Cho Young Whan; Jensen Torben R.

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Disorder induced polymorphic transitions in the high hydrogen density compound Sr( BH4) 2( NH3BH3) 2+

机译：紊乱诱导高氢密度化合物SR（BH4）2（NH3BH3）2+中的多态性转变

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The new compound Sr(BH4)(2)(NH3BH3)(2) has been synthesized and characterized with in situ powder X-ray diffraction and fast (28 or 60 kHz) magic angle spinning H-1, B-11 and N-15 NMR and structurally optimized with density functional theory calculations. This investigation reveals complex structural rearrangements for this compound as a function of temperature. A room temperature orthorhombic polymorph, -Sr(BH4)(2)(NH3BH3)(2), with the space group symmetry Pbca, has been determined with a layered structure of alternating ammonia borane and Sr(BH4)(2), partially stabilized by dihydrogen bonding. Surprisingly the crystal symmetry is lowered upon heating, as evidenced both by in situ synchrotron powder X-ray diffraction and B-11 MAS NMR data, resulting in an intermediate polymorph, -Sr(BH4)(2)(NH3BH3)(2), present from approximate to 65 to 115 degrees C. -Sr(BH4)(2)(NH3BH3)(2), a sub structure of the -polymorph showing higher symmetry with the space group symmetry Aba2, forms upon further heating. Ab initio molecular dynamics simulations show that the ammonia borane molecule can dynamically alternate between a bidentate and a tridentate coordination to Sr at finite temperature. The dynamic properties of the ammonia borane molecule in the solid state are suggested to cause the observed structural complexity. Based on simultaneous thermogravimetric analysis, differential scanning calorimetry and mass spectrometry, the decomposition of the compound was investigated showing a stabilization of ammonia borane in the structure relative to other metal borohydride ammonia boranes and neat ammonia borane.

机译：已经合成了新的化合物Sr（BH4）（2）（2）（2）（NH 3B 3）（2），并用原位粉末X射线衍射和快速（28或60kHz）魔法角旋转H-1，B-11和N- 15 NMR并用密度泛函理论计算结构优化。该研究表明，这种化合物的复杂结构重排作为温度的函数。通过交替氨硼烷和Sr（BH4）（2）的分层结构，确定了具有空间组对称性PBCA的室温正晶多晶型物，-SR（BH4）（2）（2）（NH 3B 3）（2），部分稳定通过二氢键键合。令人惊讶的是，在加热时，晶体对称降低，如原位同步调节粉X射线衍射和B-11MAS NMR数据都证明，导致中间多晶型物，-SR（BH4）（2）（NH3BH3）（2），存在于近似至65至115℃的-SR（BH4）（2）（2）（NH 3BH3）（2），其副作用的 - 具有空间组对称性ABA2的较高对称性的副结构，在进一步加热时形成。 AB Initio分子动力学模拟表明，氨硼烷分子可以在二齿和三齿协调之间动态交替，在有限温度下对SR进行。建议氨硼烷分子在固态中的动态性质引起观察到的结构复杂性。基于同时热重分析，差分扫描量热法和质谱法，研究了化合物的分解，显示了相对于其他金属硼氢化氨硼酸和整齐氨硼烷的结构中氨硼烷的稳定化。

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《Dalton transactions: An international journal of inorganic chemistry》 |2018年第46期|共10页
作者
Jorgensen Mathias; Lee Young-Su; Bjerring Morten; Jepsen Lars H.; Akbey Umit; Cho Young Whan; Jensen Torben R.;
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Univ Aarhus Interdisciplinary Nanosci Ctr iNANO DK-8000 Aarhus Denmark;

Korea Inst Sci &

Technol High Temp Energy Mat Res Ctr Seoul 02792 South Korea;

Univ Aarhus Interdisciplinary Nanosci Ctr iNANO DK-8000 Aarhus Denmark;

Danish Technol Inst Aarhus Denmark;

Univ Aarhus Interdisciplinary Nanosci Ctr iNANO DK-8000 Aarhus Denmark;

Korea Inst Sci &

Technol High Temp Energy Mat Res Ctr Seoul 02792 South Korea;

Univ Aarhus Interdisciplinary Nanosci Ctr iNANO DK-8000 Aarhus Denmark;

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1. Disorder induced polymorphic transitions in the high hydrogen density compound Sr( BH4) 2( NH3BH3) 2+ [J] . Jorgensen Mathias, Lee Young-Su, Bjerring Morten, Dalton transactions: An international journal of inorganic chemistry . 2018,第46期

机译：紊乱诱导高氢密度化合物SR（BH4）2（NH3BH3）2+中的多态性转变
2. The structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH3BH3)(H-2)(x) (x=1.5) compound [J] . Lin Yu, Welchman Evan, Thonhauser Timo, Journal of Materials Chemistry, A. Materials for energy and sustainability . 2017,第15期

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Disorder induced polymorphic transitions in the high hydrogen density compound Sr( BH4) 2( NH3BH3) 2+

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