Centrosymmetric to noncentrosymmetric structure transition of the RbREP2Se6 (RE = La-Nd, Sm, Ho-Yb) series: crystal growth, magnetic and optical properties
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Updated: Mar 19, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
Habiba Binte Kashem1, Md Abdullah Al Muhit1, Hope Eden Smith1
1Department of Chemistry and Biochemistry, University of South Carolina, Columbia, SC, 29208, USA. zurloye@mailbox.sc.edu.
Abstract:
Rare-earth (RE) chalcophosphates have attracted considerable attention as infrared nonlinear optical (NLO) materials. Herein, nine single crystals of quaternary rare-earth containing selenophosphates, RbREP2Se6 (RE = La-Nd, Sm, Ho-Yb) were synthesized using the RbI flux assisted boron chalcogen mixture (BCM) method. The compounds RbREP2Se6 (RE = La-Pr) crystallize in the monoclinic crystal system with the P21/c space group, whereas RbREP2Se6 (RE = Nd, Sm, Ho-Yb) crystallize in the orthorhombic crystal system with the P212121 space group. In the RbREP2Se6 (RE = La-Pr) series, the structure is composed of [REP2Se6]- layers formed by interconnected RESe9 distorted capped square antiprism and P2Se6 dimers, while in the RbREP2Se6 (RE = Nd, Sm, Ho-Yb) series, [REP2Se6]- layers consist of RESe8 bicapped trigonal prisms and P2Se6 dimers. Polycrystalline powders of all the title compounds were also obtained for property measurements. Magnetic property measurements of RbREP2Se6 (RE = Nd, Er, and Yb), were collected over the 2-300 K temperature range, which revealed paramagnetic behavior with small negative Weiss constants. The bandgaps of RbREP2Se6 (RE = Nd, and Sm) were determined from UV-vis diffuse reflectance measurements. Second Harmonic Generation (SHG) measurements of RbREP2Se6 (RE = Nd, and Sm) polycrystalline samples exhibited an efficiency of ∼0.67 × AgGaS2, and ∼3.65 × AgGaS2 respectively.
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