Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence electron compounds REAuSn (RE = sc, y, la-nd, sm, gd-lu)

Lee C; Whangbo MH; Kohler J

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Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence electron compounds REAuSn (RE = sc, y, la-nd, sm, gd-lu)

机译：18个价电子化合物REAuSn（RE = sc，y，la-nd，sm，gd-lu）的填充石墨状与填充金刚石状结构

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18-electron compounds REML (RE = rare earth metal; M = Cu, Ag, Au; L = Ge, Sn) can adopt either the stuffed graphite-like (P6(3)mc) or the stuffed diamond-like (F (4) over bar 3m) structure. To understand why one structure is favored over the other, we carried out density functional theory electronic structure calculations for a number of REAuSn compounds. The stuffed graphite-like and stuffed diamond-like structures of an 18-electron compound REAuSn are quite similar in their electronic structures with the Au atoms best described as existing as anions. The diamond-like REML becomes possible only when the RE3+ ion is small and the M-L bond is long.

机译：18电子化合物REML（RE =稀土金属; M = Cu，Ag，Au; L = Ge，Sn）可以采用填充石墨状（P6（3）mc）或填充金刚石状（F（ 4）超过3m）钢筋。为了理解为什么一种结构优于另一种结构，我们对许多REAuSn化合物进行了密度泛函理论电子结构计算。 18电子化合物REAuSn的填充类石墨和类金刚石结构在电子结构上非常相似，其中金原子最好描述为阴离子。仅当RE3 +离子较小且M-L键较长时，类金刚石REML才有可能。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2007年第15期|共4页
作者
Lee C; Whangbo MH; Kohler J;
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正文语种 eng
中图分类化学;
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intermetallic phases; half-heusler compound; electronic; structure; EFFECTIVE IONIC-RADII; AUGMENTED-WAVE METHOD; NEUTRON-DIFFRACTION; HEUSLER COMPOUNDS; CRYSTAL-STRUCTURE; ER COMPOUNDS; BAND-GAP; TRANSITION; PHASES; FLUORIDES;

机译：金属间相;半霍斯勒化合物;电子;结构;有效离子半径;增强波法;中子衍射;霍斯勒化合物;晶体结构;ER化合物;带隙;相变;相;荧光;

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机译：18个价电子化合物REAuSn（RE = sc，y，la-nd，sm，gd-lu）的填充石墨状与填充金刚石状结构
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Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence electron compounds REAuSn (RE = sc, y, la-nd, sm, gd-lu)

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