Calculated X‐ray Diffraction Data for Diamond Polytypes

Abstract

Calculated X‐ray diffraction pattern data for diamond polytypes are presented, which provides the required parameters for the characterization of the proposed diamond polytypes. The literature on diamond polytypes contains some small but significant errors with respect to the details of the crystal structure, including space groups, the atom positions in the unit cell, and the atomic layer stacking. In this paper, the crystal structures of four different hexagonal diamond and two different rhombohedral diamond polytypes are theoretically calculated to provide correct crystallographic information with which the diamond polytypes in a given sample can be characterized.