Neue Strukturverfeinerung und Eigenschaften von Cr₃C₂/Structure Refinement and Properties of Cr₃C₂

Abstract

Cr 3 C 2 was obtained from arc-melting of pellets made of carbon and chromium. The structure of Cr 3 C 2 was determined by single crystal X-ray diffraction (Pnma, Z = 4, a = 553.99(6), b = 283.27(4), c = 1149.4(1) pm, R 1 = 0.019 and wR 2 = 0.037 for all collected reflections). The crystal structure contains isolated carbon atoms which reside inside of trigonal prismatic voids of metal atoms. The compound exhibits temperature independent paramagnetism. The electronic structure of Cr 3 C 2 has been investigated using extended Hückel calculations.

Surface and bulk properties of chromium oxide: Implications for reduction by methane

“…PBE-D3/TZ2P.2p.1s and ZORA gives a description of the unit cell in good agreement with experiment [26]. The lattice parameter a is overestimated by 0.0026 Å, while b and c are underestimated by 0.078 and 0.014 Å, respectively, compared to experiment.…”

First Principles Investigation of Binary Chromium Carbides Cr7C3, Cr3C2 and Cr23C6: Electronic Structures, Mechanical Properties and Thermodynamic Properties under Pressure

“…In this work, the elastic constants of binary chromium carbides are calculated by the stress-strain approach and results are presented in Table 2. The mechanical stability criteria are expressed below [24][25][26][27][28][29][30]:…”