Nanochemistry Research Institute, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, WA 6845, Australia.
Inorg Chem. 2010 Apr 5;49(7):3424-7. doi: 10.1021/ic902475n.
Thermodynamic properties such as entropy, among others, have been shown to correlate well with formula volume, thus permitting prediction of these properties on the basis of chemical formula and density alone, with no structural detail required. We here extend these studies to the thermoelastic property of isothermal compressibility, beta. We show that compressibility is strongly linearly correlated with formula volume per atom pair, V(pr), for binary solids, with the alkali halides having a proportionality constant of 0.908 GPa(-1) V(pr)(-1) while 1:1 monoxides, monochalcogenides, monopnictides, and chalcopyrites (ABX(2), which may be considered as AX plus BX) have a common compressibility proportionality constant of 0.317 GPa(-1) V(pr)(-1). Oxides with closely packed oxygen lattices (such as Al(2)O(3)), garnets (such as Y(3)Fe(5)O(12) = 4M(2)O(3)), spinels (MgAl(2)O(4) = MgO.Al(2)O(3)), and other oxides (e.g., FeTiO(3) = FeO.TiO(2)) have compressibilities which are only slightly dependent on volume, at about 0.108 GPa(-1) V(pr)(-1) + 0.003 GPa(-1).
热力学性质，如熵等，已经被证明与分子式体积有很好的相关性，因此可以仅根据化学分子式和密度来预测这些性质，而不需要结构细节。我们在这里将这些研究扩展到等压热膨胀系数β的热弹性性质。我们表明，对于二元固体，压缩率与每个原子对的分子式体积 V(pr)之间存在强烈的线性相关性，碱金属卤化物的比例常数为 0.908 GPa(-1) V(pr)(-1)，而 1:1 的氧化物、单卤化物、单磷化物和黄铜矿 (ABX(2)，可视为 AX 加 BX)的比例常数为 0.317 GPa(-1) V(pr)(-1)。具有紧密堆积氧晶格的氧化物（如 Al(2)O(3)）、石榴石（如 Y(3)Fe(5)O(12) = 4M(2)O(3)）、尖晶石（MgAl(2)O(4) = MgO.Al(2)O(3)）和其他氧化物（如 FeTiO(3) = FeO.TiO(2)）的压缩率仅略微依赖于体积，约为 0.108 GPa(-1) V(pr)(-1) + 0.003 GPa(-1)。
