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首页> 外文期刊>Physica, B. Condensed Matter >About crystal structures of packed double-ions or linear molecules in a FCC lattice
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About crystal structures of packed double-ions or linear molecules in a FCC lattice

机译：关于FCC晶格中堆积的双离子或线性分子的晶体结构

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We derive the crystal-structures of FeS _2 (pyrite), N _2 and CO _2 and similar species, where the double-ions or molecules can be regarded as linear entities, placed in a face-centred cubic (FCC) lattice. The interaction between two of these elongation directions is determined by three constants. A minimum is reached by orienting the elongations of neighbouring ions or molecules in a perpendicular way, which points to electrostatic quadrupolequadrupole interactions and which has been noted before in ortho-hydrogen and para-deuterium. For several points in the Brillouin zone the interaction is calculated. Especially the X-points are of interest and determine the space group Pa3?, which is a subgroup of Fm3?m, the original group of the fcc lattice. We derive also an alternative setting for Pa3?. The conclusion is made that for all these compounds with a Pa3?-structure an electrostatic quadrupolequadrupole interaction is present.
机译：我们推导了FeS _2（黄铁矿），N _2和CO _2以及类似物种的晶体结构，其中双离子或分子可视为线性实体，置于面心立方（FCC）晶格中。这些伸长方向中的两个之间的相互作用由三个常数确定。通过以垂直方式定向相邻离子或分子的伸长达到最小值，该伸长指向静电四极-四极相互作用，并且在正氢和对氘中已被注意到。对于布里渊区中的几个点，将计算相互作用。特别是X点很重要，它确定了空间组Pa3α，它是fm3αm的子组，它是fcc晶格的原始组。我们还推导出Pa3？的替代设置。得出的结论是，对于所有具有Pa3α结构的化合物，均存在静电四极四极相互作用。

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