Linear Cyano Substitution Unlocks Highly Birefringent Tricyanomethanide
Source abstract
Abstract
Since the crystal structure of tricyanomethanide was first determined about half a century ago, its optical properties have rarely been explored. Herein, we report NaC(CN) 3 as a high-performance birefringent crystal with high in-plane birefringence of Δ n (011) exp = 0.36@550 nm. To the best of our knowledge, this value is among the highest for crystals whose birefringence originates from planar π-conjugated triangular units, and it exceeds that of commercial crystals such as α-BaB 2 O 4 (0.122@532 nm) and CaCO 3 (0.172@590 nm). First-principles calculations reveal that substituting O atoms in traditional π-conjugated triangles with polarizable linear −C≡N to construct “super-triangular” [C(CN) 3 ] − significantly enhances the polarizability anisotropy. Their parallel alignment further maximizes the anisotropic electron-density distribution, amplifying the overall birefringence. This work not only highlights tricyanomethanide as a high-performance birefringent crystal for the first time but also provides a facile linear cyano substitution strategy for compact polarized optics.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Nonlinear Optical Materials Research · High-pressure geophysics and materials · Magnetism in coordination complexes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
College of Chemistry and Materials Science
Fujian Normal University
State Key Laboratory of Functional Crystals and Devices
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
Fujian College
University of Chinese Academy of Sciences
Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area
Funding
China Association for Science and Technology · National Natural Science Foundation of China · Guangdong Province Quantum Science Strategic Project
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