HYDROGEN THERMAL MOTION IN CALCIUM HYDROXIDE - CA(OH)2
HYDROGEN THERMAL MOTION IN CALCIUM HYDROXIDE - CA(OH)2
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DOI：
10.1107/s0108768193003556
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发表时间：
1993-10-01
期刊：
影响因子：
--
通讯作者：
NIEPCE, JC
中科院分区：
文献类型：
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作者：
DESGRANGES, L;GREBILLE, D;NIEPCE, JC
氢氧化钙，Ca(OH)2，M(r) = 74，三角晶系，P3m1BAR，a = 3.589 (8)，c = 4.911 (14) 埃，V = 54.8 (4) 埃，D(x) = 2.26 g cm-3（室温），Z = 1，lambda = 0.8330 (5) 埃， mu = 1. 195 cm-1，F(000) = 9.028 fm，最终 R = 0.0 18，wR = 0.0 1 9，105 次唯一反射，温度为 80 K； R = 0.025，wR = 0.027，对于 211 次独特反射，在室温下。使用在 80 K 和室温下收集的中子数据精炼了氢氧化钙的结构。在室温和 80 K 下，H 原子的热运动已通过非简谐热运动参数进行了细化。相应的概率密度函数也已计算出来。还提出并讨论了 H 原子的三位点无序模型。这些新的结构模型使我们能够对文献中报道的 O-H 距离的明显缩短给出新的解释。
Calcium hydroxide, Ca(OH)2, M(r) = 74, trigonal, P3m1BAR, a = 3.589 (8), c = 4.911 (14) angstrom, V = 54.8 (4) angstrom3, D(x) = 2.26 g cm-3 at room temperature, Z = 1, lambda = 0.8330 (5) angstrom, mu = 1. 195 cm-1, F(000) = 9.028 fm, final R = 0.0 18, wR = 0.0 1 9, for 105 unique reflections, at 80 K; R = 0.025, wR = 0.027, for 211 unique reflections, at room temperature. The structure of calcium hydroxide has been refined using neutron data collected at 80 K and at room temperature. Thermal motion of the H atom has been refined with anharmonic thermal-motion parameters at room temperature and at 80 K. Corresponding probability-density functions have been calculated. A three-site disordered model for the H atom is also proposed and discussed. These new structural models allow us to give a new interpretation of the apparent shortness of the O-H distance reported in the literature.