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DOE OSTI2020

Materials Data on La(CuGe)2 by Materials Project

LaCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All La–Cu bond lengths are 3.32 Å. All La–Ge bond lengths are 3.25 Å. Cu is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Non‐Linear Optical Properties of the ( RE ) 3 CuGeS 7 Family of Compounds

Abstract Non‐linear optical materials must possess a balanced combination of laser‐induced damage threshold (LDT) and second‐harmonic generation (SHG) and be phase matchable. In our previous work, chiral and polar La 3 CuGeS 7 was identified as a promising non‐linear optical material. Herein, we report the optimization of non‐linear optical properties through replacement of La with smaller lanthanides. It is determined that Gd 3 CuGeS 7 exhibits the best combination of SHG (1.6× AgGaS 2 at 88–105 μm particle size) and LDT (3× AgGaS 2 , 89 MW/cm 2 ) and is phase matchable. Based on changes in metal‐sulfur bond lengths and angles, we further propose structural optimization through solid‐solution formation and doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗