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首页> 外文期刊>International Journal of Quantum Chemistry >High-temperature synthesis, single-crystal X-ray structure determination and solid-state NMR investigations of Ba-7[SiO4][BO3](3)CN and Sr-7[SiO4][BO3](3)CN
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High-temperature synthesis, single-crystal X-ray structure determination and solid-state NMR investigations of Ba-7[SiO4][BO3](3)CN and Sr-7[SiO4][BO3](3)CN

机译：Ba-7 [SiO4] [BO3]（3）CN和Sr-7 [SiO4] [BO3]（3）CN的高温合成，单晶X射线结构测定和固态NMR研究

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摘要

The novel alkaline earth silicate borate cyanides Ba-7[SiO4][BO3](3)CN and Sr-7[SiO4][BO3](3)CN have been obtained by the reaction of the respective alkaline earth metals M=Sr, Ba, the carbonates MIICO3, BN, and SiO2 using a radiofrequency furnace at a maximum reaction temperature of 1350degreesC and 1450degreesC, respectively. The crystal structures of the isotypic compounds M-7(II)[SiO4][BO3](3)CN have been determined by single-crystal X-ray crystallography (P6(3)mc (no. 186), Z = 2, a = 1129.9(1) pm, c = 733.4(2) pm, R-1 = 0.0336, wR(2) = 0.0743 for M-II Ba and a = 1081.3(1) pm, c = 695.2(1) pm, R-1 = 0.0457, wR(2) = 0.0838 for M-II = Sr). Both ionic compounds represent a new structure type, and they are the first examples of silicate borate cyanides. The cyanide ions are disordered and they are surrounded by Ba2+/Sr2+ octahedra, respectively. These octahedra share common faces building chains along [001]. The [BO3](3-) ions are arranged around these chains. The [SiO4](4-) units are surrounded by Ba2+/Sr2+ tetrahedra, respectively. The title compounds additionally have been investigated by B-11, C-13, Si-29, and H-1 MAS-NMR as well as IR and Raman spectroscopy confirming the presence of [SiO4](4-), [BO3](3-), and CN- ions. (C) 2003 Elsevier Science (USA). All rights reserved. [References: 24]
机译：新型碱土金属硅酸盐硼酸盐氰化物Ba-7 [SiO4] [BO3]（3）CN和Sr-7 [SiO4] [BO3]（3）CN通过相应的碱土金属M = Sr的反应获得，钡，碳酸盐MIICO3，BN和SiO2分别使用射频炉在最高反应温度分别为1350℃和1450℃下进行。同型化合物M-7（II）[SiO4] [BO3]（3）CN的晶体结构已通过单晶X射线晶体学测定（P6（3）mc（no。186），Z = 2，对于M-II Ba，a = 1129.9（1）pm，c = 733.4（2）pm，R-1 = 0.0336，wR（2）= 0.0743，a = 1081.3（1）pm，c = 695.2（1）pm， R-1 = 0.0457，对于M-II = Sr，wR（2）= 0.0838）。两种离子化合物都代表一种新的结构类型，它们是硅酸硼酸盐氰化物的第一个实例。氰化物离子是无序的，它们分别被Ba2 + / Sr2 +八面体包围。这些八面体沿[001]共享共同的面孔构建链。 [BO3]（3-）离子围绕这些链排列。 [SiO4]（4-）单元分别被Ba2 + / Sr2 +四面体包围。此外，还通过B-11，C-13，Si-29和H-1 MAS-NMR以及IR和拉曼光谱对标题化合物进行了研究，证实了[SiO4]（4-），[BO3]（ 3-）和CN-离子。 （C）2003 Elsevier Science（美国）。版权所有。 [参考：24]

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