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Synthesis,structure and bonding of the hypoelectronic cluster compound Sr_3Tl_5

Synthesis,structure and bonding of the hypoelectronic cluster compound Sr_3Tl_5
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摘要 The Sr3Tl5 phase was prepared by high temperature synthesis techniques through reaction of the high purity elements in the welded Nb tubes.The structure established through X-ray structural analysis shows the compound is a good hypoelectronic trielide example of the Pu3Pd5 structural type in which skeletal electron count is lower than in a traditional Zintl phase(Cmcm,Z = 4;a = 10.604(2) ,b = 8.675(2) ,and c = 10.985(2) ;V = 1010.5(3) 3).The strontium size and the compound's polarity appear responsible for this thallium phase crystallization in the Pu3Pd5 family type rather than the isoelectronic Sr3In5 version.A first-principle electronic structure calculation(LMTO) demonstrates that the strontium atoms participate substantially in Sr-Tl bonding in the structure. The Sr3Tl5 phase was prepared by high temperature synthesis techniques through reaction of the high purity elements in the welded Nb tubes.The structure established through X-ray structural analysis shows the compound is a good hypoelectronic trielide example of the Pu3Pd5 structural type in which skeletal electron count is lower than in a traditional Zintl phase(Cmcm,Z = 4;a = 10.604(2) ,b = 8.675(2) ,and c = 10.985(2) ;V = 1010.5(3) 3).The strontium size and the compound's polarity appear responsible for this thallium phase crystallization in the Pu3Pd5 family type rather than the isoelectronic Sr3In5 version.A first-principle electronic structure calculation(LMTO) demonstrates that the strontium atoms participate substantially in Sr-Tl bonding in the structure.
出处 《Science China Chemistry》 SCIE EI CAS 2012年第1期131-137,共7页 中国科学(化学英文版)
基金 supporting (by his DOE grant DE-AC02-07CH11358) the visit of J. C. Dai to Ames Laboratory, where principal part of this research was carried out the National Natural Science Foundation of China (50971063) the Natural Science Foundation of Fujian Province of China (2010J01042 & 2011J01047) the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry of China for supporting
关键词 Zintl phases hypoelectronic cluster polar intermetallics LMTO calculations 结构类型 合成技术 结构粘接 结构分析 X-射线 电子计数 电子结构 第一原理
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