Cs3W3PO13: A Tungsten Phosphate with One-Dimensional Zigzag Tunnels Exhibiting Strongly Anisotropic Thermal Expansion

A new tungsten phosphate, Cs3W3PO13, is synthesized using the high-temperature flux method. Cs3W3PO13 crystallizes in the space group Pnma and contains one-dimensional zigzag tunnels, which are found for the first time in tungsten phosphate. This highly anisotropic structural feature results in a very strong anisotropic thermal expansion, with thermal expansion coefficients of 14.15 ± 1.11 and 0.72 ± 0.22 M K–1 along the a and b axes, respectively, over the temperature range from 13 to 270 K. In addition, thermal analysis, UV–vis–near-IR diffuse reflectance, and first-principles electronic structure calculations on Cs3W3PO13 are performed.本研究采用高温熔剂法合成了一种新型钨磷酸盐材料Cs₃W₃PO₁₃。该晶体的空间群为Pnma，内部含有一维之字形隧道结构，此类结构在钨磷酸盐材料中尚属首次被发现。这一高度各向异性的结构特征使其呈现出极强的各向异性热膨胀行为：在13至270 K的温度区间内，其沿a轴和b轴的热膨胀系数分别为14.15±1.11和0.72±0.22 M K⁻¹。此外，本研究还针对Cs₃W₃PO₁₃开展了热分析、紫外-可见-近红外漫反射光谱测试以及第一性原理电子结构计算。