Crystal structure of KBe2BO3F2
Crystal structure of KBe2BO3F2
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DOI：
10.1524/zkri.1995.210.2.93
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发表时间：
1995-02
影响因子：
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通讯作者：
L.-m. Mei;X. Huang;Y. Wang;Q. S. Wu;B. Wu;C. Chen
中科院分区：
文献类型：
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作者：
L.-m. Mei;X. Huang;Y. Wang;Q. S. Wu;B. Wu;C. Chen
氟化硼铍钾KBe 2 BO 3 F2为菱方（六方轴）R32（No.155），a = B = 4.427（4）A，c = 18.744（9）A，V = 318.3（4）A3，M = 153.93，Dm = 2.40 g . cm-3，Dx = 2.41 g。cm −3，Z = 3，F（000）= 222，μ = 11.84 cm −1，T = 296 K。通过单晶X射线衍射测定了晶体结构，I > 3（I）的260个唯一反射的最终R值为3.1%。结果揭示了一种新型的复合聚阴离子。所有的B原子是平面三角形配位的，而所有的Be原子是四面体配位的。硼酸盐骨架的特征是无限片[Be 2BO 3F 2 ]，可以用六元环[Be 2BO 6 F2]来描述，这些六元环具有共同的Be-O和B-O边。本文还讨论了该化合物的非线性光学（NLO）性质，[BO 3 ] 3−阴离子基团是产生二次谐波（SHG）效应的主要原因
Potassium beryllium borate fluoride, KBe 2 BO 3 F 2 , is rhombohedral (hexagonal axes) R32 (No. 155), a = b = 4.427(4) A, c = 18.744(9) A, V = 318.3(4) A 3 , M = 153.93, D m = 2.40 g . cm −3 , D x = 2.41 g . cm −3 for Z = 3, F (000) = 222, μ = 11.84 cm −1 , T = 296 K. The crystal structure has been determined by single crystal X-ray diffraction and final R value for 260 unique reflections with I > 3(I) is 3.1%. The results reveal a new type of complex polyanions. All B atoms are planar triangularly coordinated while all Be atoms are tetrahedrally coordinated. The feature of the borate framework is infinite sheets [Be 2 BO 3 F 2 ] which may be described in terms of six-membered rings of [Be 2 BO 6 F 2 ] having Be-O and B-O edges in common. The nonlinear optical (NLO) properties of this compound are also discussed here and the [BO 3 ] 3− anionic groups are principally responsible for the second harmonic generation (SHG) effect