Abstract Based on crystal chemistry rationale whereby tetrahedral B4 in CrB4 and honeycomb-like array B2 in CrB2 stabilize thanks to electron transfer from Cr to B and using density functional theory DFT based calculations, trends of cohesive energies, charge transfers and geometry optimized structures were obtained. From the results, new honeycomb boron extended network structures embedding one and two Cr atoms were proposed within the Cr–B phase diagram. Specifically, newfound CrB6 and Cr2B6 were calculated to be stable thanks to electron transfer from Cr onto the boron honeycomb-like network needed for its stabilization. Such new layered borides with extended networks are likely to open new developments in chemistry and materials science.

中文翻译：

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基于第一性原理的新型层状六硼 Cr-B 化合物的电子结构

摘要 基于晶体化学原理，CrB4 中的四面体 B4 和 CrB2 中的蜂窝状阵列 B2 由于从 Cr 到 B 的电子转移而稳定，并使用基于密度泛函理论的 DFT 计算，获得了内聚能、电荷转移和几何优化结构的趋势. 根据结果​​，在 Cr-B 相图中提出了嵌入一个和两个 Cr 原子的新型蜂窝状硼扩展网络结构。具体来说，新发现的 CrB6 和 Cr2B6 被计算为稳定的，这要归功于电子从 Cr 转移到其稳定所需的硼蜂窝状网络上。这种具有扩展网络的新型层状硼化物可能会开启化学和材料科学的新发展。