High‐Pressure Behavior of Lead Cyanamide PbNCN

Abstract

The high‐pressure behavior of lead cyanamide, PbNCN, was studied using the diamond anvil cell technique and in situ X‐ray powder diffraction at room temperature. By employing a third‐order Birch–Murnaghan equation of state, a zero‐pressure bulk modulus of K0 = 19(2) GPa was determined, characterizing PbNCN as a very soft material. Additionally, the first linear compression moduli for the inorganic cyanamide were determined to be Ka0 = 145(7) GPa, Kb0 = 37.7(7) GPa, and Kc0 = 15.5(2) GPa. DFT total‐energy calculations targeting on the Pb2+ coordination indicate a transition from a typical compression behavior of a two‐dimensional layered structure to a more complex one, which was furthermore analyzed by chemical‐bonding analysis. Instead of a changing shape of the soft cyanamide unit, we observe an unexpected flattening of the corrugated double layers.

Realizing Fast Charge Diffusion in Oriented Iron Carbodiimide Structure for High-Rate Sodium-Ion Storage Performance

“…Transition metal carbodiimide/cyanamide materials (TMC) belong to a type of transition metal compound system with a generic formula M x (NCN) y . , In these materials, metal atoms form coordination bonds with nitrogen atoms (−NCN−) 2– in organic diimine groups. Dronskowski’s group has contributed significant research achievements on the exploration of M x (NCN) y systems (including Cr 2 (NCN) 3 , , MnNCN, FeNCN, CoNCN, NiNCN, PbNCN, and other ternary systems , ). They revealed that the diimine group in TMC was considered to be an effective replacement for O 2– in transition metal oxides, clearly presenting an organo–inorganic hybrid structure of transition metal compounds.…”

The [NCN]2– Carbodiimide Complex Anion and Its Compounds–A “Divalent Nitride” Unit for Nitridocarbonates in Materials and Applications

“…Related theoretical questions as regards band gaps and magnetic ordering will be covered in the experimental sections below. In addition, quantum chemistry has allowed for the prediction and analysis of high-pressure behavior of carbodiimides such as PbNCN 71 and, also using the entire phonon spectrum, to energetically rank polymorphs of SrNCN, 72 backed by experiment, also applicable to CaNCN and BaNCN. 73 And yet, there are DFT problems, brought to light using carbodiimides and experimental thermochemistry.…”