Strobel Timothy A, Bi Tiange, Guńka Piotr A, Hansen Mads F, Hübner Julia-Maria, Dunning Samuel G, Zhu Li, Chariton Stella, Prakapenka Vitali B, Meng Yue
Earth and Planets Laboratory, Carnegie Institution for Science, 5241 Broad Branch Road NW, Washington, DC 20015, USA.
Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, 00-664 Warszawa, Poland.
Sci Adv. 2025 May 23;11(21):eadv6867. doi: 10.1126/sciadv.adv6867.
Clathrates are guest/host framework compounds composed of polyhedral cages, yet despite their prevalence among tetrahedral network formers, clathrates with a carbon host lattice remain unrealized synthetic targets. Here, we report a type-I carbon-based framework-a ubiquitous clathrate structure type found throughout compounds containing tetrahedral building blocks. Following a boron-stabilization scheme based on first-principles predictions in the Ca-B-C system at high pressure, type-I CaBC ( ≈ 9) was synthesized in the archetypal [Formula: see text] lattice with stability derived from substitutionally disordered boron atoms on hexagonal ring framework positions. The synthesized clathrate, which is recoverable to ambient conditions, expands topological network similarity across tetrahedral systems and opens possibilities for a broad family of diamond-like, carbon-based compounds with tunable properties based on the wide potential for guest/host-atom substitutions and framework versatility.
包合物是由多面体笼组成的客体/主体框架化合物，然而，尽管它们在四面体网络形成物中很常见，但具有碳主体晶格的包合物仍然是未实现的合成目标。在此，我们报道了一种I型碳基框架——一种在整个含有四面体结构单元的化合物中普遍存在的包合物结构类型。遵循基于高压下Ca-B-C系统第一性原理预测的硼稳定方案，在原型[化学式：见正文]晶格中合成了I型CaBC（≈9），其稳定性源于六元环框架位置上替代无序的硼原子。合成的包合物可恢复到环境条件，扩展了四面体系统之间的拓扑网络相似性，并为基于客体/主体原子替代的广泛潜力和框架多功能性的具有可调性质的一大类类金刚石碳基化合物开辟了可能性。
