Cation Regulation to Investigate the Chalcogenide Borate RENbMgSBO (RE = La-Nd) Family.

Chalcogenide borates have been developed and are considered an attractive system due to their favorable physical properties such as magnetism and nonlinear optical effects. Here, isostructural RENbMgSBO (RE = La-Nd) compounds in the title family have been obtained through cation regulation in rare-earth and VB group metals. This family crystalizes in the centrosymmetric 3̅ space group and features 3D frameworks formed by {[Mg(NbBO)]} polyanionic layers and QRE octahedra. The structural chemistry was characterized and theoretical calculations were performed to understand the structural merit of this family. In addition, RENbMgSBO possess the largest band gaps among known rare-earth chalcogenide borates, and they all show antiferromagnetic-like behaviors.