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Zintl-Phase Sr3 LiAs2 H: Crystal Structure and Chemical Bonding Analysis by the Electron Localizability Approach.

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Feng,  Xian-Juan
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Yurii
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Bobnar,  Matej
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schmidt,  Marcus Peter
Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Schnelle,  Walter
Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Feng, X.-J., Prots, Y., Bobnar, M., Schmidt, M. P., Schnelle, W., Zhao, J.-T., et al. (2015). Zintl-Phase Sr3 LiAs2 H: Crystal Structure and Chemical Bonding Analysis by the Electron Localizability Approach. Chemistry – A European Journal, 21(41), 14471-14477. doi:10.1002/chem.201501236.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-F435-B
Abstract
The compound Sr3 LiAs2 H was synthesized by reaction of elemental strontium, lithium, and arsenic, as well as LiH as hydrogen source. The crystal structure was determined by single-crystal X-ray diffraction: space group Pnma; Pearson symbol oP28; a=12.0340(7), b=4.4698(2), c=12.5907(5) A; V=677.2(1) A(3) ; RF =0.047 for 1021 reflections and with 36 parameters refined. The positions of the hydrogen atoms were first revealed by the electron localizability indicator and subsequently confirmed by crystal structure refinement. In the crystal structure of Sr3 LiAs2 H the metal atoms are arranged in a Gd3 NiSi2 -type motif, whereas the hydrogen atoms are arranged in a distorted tetrahedral environment formed by strontium. The calculated band structure revealed that Sr3 LiAs2 H is a semiconductor, which is in agreement with its diamagnetic behavior. Thus, Sr3 LiAs2 H is considered as a (charge-balanced) Zintl phase.