从一维到三维-波纹状1D- NiGe带作为碱土金属Ae-Ni-Ge相中的构建块。AeNiGe（Ae-Mg，Sr，Ba）的晶体结构和化学键
From one to three dimensions - corrugated 1D-NiGe ribbons as building block in alkaline-earth metal Ae-Ni-Ge phases. Crystal structure and chemical bonding in AeNiGe (Ae - Mg, Sr, Ba)
摘要：
用高频加热炉在密封钽管中合成了等原子结构的锗化镍MgNiGe、SrNiGe和BaNiGe。通过X射线衍射对化合物的粉末和单晶进行了研究。MgNiGe晶体具有TiNiSi结构类型，空间群为Pnma，Z = 4，a = 6.4742（2）A，b = 4.0716（1）A，c = 6.9426（2）A，wR ~ 2 = 0.033，305个F ~ 2值，20个可变参数。SrNiGe和BaNiGe是同型的，具有反SnFCl结构类型（Z = 4，Pnma），a = 5.727（1）A，b = 4.174（1）A，c = 11.400（3）A，wR ~ 2 = 0.078，354个F ~ 2值，SrNiGe的20个可变参数，a = 5.969（4）A，b = 4.195（1）A，c = 11.993（5）A，wR ~ 2 = 0.048，393个F ~ 2值，20个可变参数。阳离子尺寸的增加导致[NiGe]聚阴离子的维数减少。在MgNiGe结构中，镍和锗原子与通道中的镁原子建立三维3D-[NiGe]网络。相比之下，在Sr（Ba）NiGe一维一维-[NiGe]带，平行于b轴，由锶/钡原子分开。本文讨论了碱土金属镍锗化物AeNiGe（Ae = Mg，Ca，Sr，Ba）的晶体化学和化学键。实验结果与电子结构计算进行了协调使用紧束缚线性松饼-锡轨道（TB-LMTO-ASA）方法。
英文摘要：
New equiatomic nickel germanides MgNiGe, SrNiGe, and BaNiGe have been synthesized from the elements in sealed tantalum tubes using a high-frequency furnace. The compounds were investigated by X-ray diffraction both on powders and single crystals. MgNiGe crystallizes with TiNiSi structure type, space group Pnma, Z = 4, a = 6.4742(2) A, b = 4.0716(1) A, c = 6.9426(2) A, wR2 = 0.033, 305 F2 values, 20 variable parameters. SrNiGe and BaNiGe are isotypic and crystallize with anti-SnFCl structure type (Z = 4, Pnma) with a = 5.727(1) A, b = 4.174(1) A, c = 11.400(3) A, wR2 = 0.078, 354 F2 values, 20 variable parameters for SrNiGe and a = 5.969(4) A, b = 4.195(1) A, c = 11.993(5) A, wR2 = 0.048, 393 F2 values, 20 variable parameters for BaNiGe. The increase of the cation size leads to a reduction of the dimensionality of [NiGe] polyanions. In the MgNiGe structure the nickel and germanium atoms build a three-dimensional 3D-[NiGe] network with magnesium atoms in the channels. In contrast, in Sr(Ba)NiGe one-dimensional 1D-[NiGe] ribbons, running parallel to the b-axis, are separated by strontium/barium atoms. The crystal chemistry and chemical bonding in equiatomic alkaline-earth nickel germanides AeNiGe (Ae = Mg, Ca, Sr, Ba) is discussed. The experimental results are reconciled with electronic structure calculations performed using the tight-binding linear muffin-tin orbital (TB-LMTO-ASA) method.
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