三元运算
结晶学
三角晶系
晶体结构
化学
费米能级
类型(生物学)
电子能带结构
材料科学
物理
凝聚态物理
地质学
电子
古生物学
量子力学
计算机科学
程序设计语言
作者
Stanislav S. Stoyko,Mansura Khatun,Claire Mullen,Arthur Mar
标识
DOI:10.1016/j.jssc.2012.04.042
摘要
Four ternary pnictides AAg4Pn2 (A=Sr, Eu; Pn=As, Sb) were prepared by reactions of the elements at 850 °C and their crystal structures were determined from single-crystal X-ray diffraction studies. These silver-containing pnictides AAg4Pn2 adopt the trigonal CaCu4P2-type structure (Pearson symbol hR21, space group R3̄m, Z=3; a=4.5555(6) Å, c=24.041(3) Å for SrAg4As2; a=4.5352(2) Å, c=23.7221(11) Å for EuAg4As2; a=4.7404(4) Å, c=25.029(2) Å for SrAg4Sb2; a=4.7239(3) Å, c=24.689(2) Å for EuAg4Sb2), which can be derived from the trigonal CaAl2Si2-type structure of the isoelectronic zinc-containing pnictides AZn2Pn2 by insertion of additional Ag atoms into trigonal planar sites within [M2Pn2]2− slabs built up of edge-sharing tetrahedra. Band structure calculations on SrAg4As2 and SrAg4Sb2 revealed that these charge-balanced Zintl phases actually exhibit no gap at the Fermi level and are predicted to be semimetals.
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