Synthesis, Structure, Electrical Properties, and Band Structure Calculations of TiAsTe
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- 作者：Fu Qiang Huang ; Christine Flaschenriem ; Paul Brazis ; Carl R. Kannewurf ; and James A Ibers
- 刊名：Inorganic Chemistry
- 出版年：2003
- 出版时间：May 19, 2003
- 年：2003
- 卷：42
- 期：10
- 页码：3194 - 3198
- 全文大小：152K
- 年卷期：v.42,no.10(May 19, 2003)
- ISSN：1520-510X
文摘
The new compound TiAsTe has been synthesized by the reaction of the elements in a LiCl/KCl flux at 923 K. Thecompound crystallizes with four formula units in space group Immm of the orthorhombic system in a cell at 153 Kof a = 3.5730(8) Å, b = 5.249(1) Å, c = 12.794(3) Å, V = 240.0(1) Å3. The structure, which is of the NbPSstructure type, is a three-dimensional extended framework built from bicapped TiAs4Te4 trigonal prisms. It may beconsidered to comprise 
[TiTe] slabs perpendicular to [001] that are interspersed with linear 
[As] chains runningalong [010]. The As-As distances alternate at 2.554(2) and 2.695(2) Å. Electrical and thermopower measurementsindicate that TiAsTe is an n-type metallic compound. Density functional theory calculations help rationalize thechemical bonding and physical properties.
[TiTe] slabs perpendicular to [001] that are interspersed with linear [As] chains runningalong [010]. The As-As distances alternate at 2.554(2) and 2.695(2) Å. Electrical and thermopower measurementsindicate that TiAsTe is an n-type metallic compound. Density functional theory calculations help rationalize thechemical bonding and physical properties.