The TiMnSi2-type (space group Pbam) germanides ScTGe2 (T = Fe, Co, Ru, Rh) were synthesized from the elements by arc-melting. Single crystals were grown by annealing sequences of the arc-melted buttons in an induction furnace. The structures of ScFeGe2, ScRuGe2 and ScRhGe2 were refined from single-crystal X-ray diffraction data. In ScRuGe2, the ruthenium atoms have distorted octahedral germanium coordination (242–268 pm Ru–Ge). Three trans-face-sharing octahedra form a sub-unit which is condensed via common edges in c direction and connected via common corners with four adjacent blocks, forming a three-dimensional [RuGe2 type] substructure. The two crystallographically independent scandium sites have coordination numbers 15 (Sc1@Ge8Ru4Sc3) and 17 (Sc2@Ge7Ru6Sc4). Electronic band structure calculations for ScCoGe2 and ScRuGe2 show a net charge transfer from the scandium to the transition metal and germanium atoms, leading to a description with polyanionic networks Sc δ+[TGe2]δ−. The two crystallographically independent Sc sites are easily distinguishable by 45Sc magic-angle spinning (MAS)-NMR spectroscopy. Isotropic chemical shift values and nuclear electric quadrupolar interaction parameters were deduced from an analysis of the triple-quantum (TQ)-MAS NMR spectra. The electric field gradient parameters deduced from these experiments are in good agreement with quantum-chemical calculations using the Wien2k code. Likewise, the two crystallographically independent iron sites in ScFeGe2 could be discriminated in the 57Fe Mößbauer spectra through their isomer shifts and quadrupole splitting parameters: δ = 0.369(1) mm s−1 and ∆E Q = 0.232(2) mm s−1 for Fe1 and δ = 0.375(2) mm s−1 and ∆E Q = 0.435(4) mm s−1 for Fe2 (data at T = 78 K).

中文翻译：

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锗化物 ScTGe2 (T = Fe、Co、Ru、Rh) – 晶体化学、45Sc 固态 NMR 和 57Fe 穆斯堡尔谱

钛锰硅2-类型（空间群巴姆) 锗化物 Sc时间锗2（时间= Fe、Co、Ru、Rh）通过电弧熔炼由这些元素合成。通过在感应炉中对电弧熔化的纽扣进行退火序列来生长单晶。ScFeGe的结构2, 钌钌锗2和ScRhGe2由单晶 X 射线衍射数据精炼而成。在ScRuGe中2，钌原子具有扭曲的八面体锗配位（242-268 pm Ru-Ge）。三反式- 共享面的八面体形成一个子单元，该子单元通过公共边凝聚在C方向和连接通过与四个相邻块的公共角，形成三维[RuGe2类型]子结构。两个晶体学上独立的钪位点的配位数为 15 (Sc1@Ge8汝4钪3）和 17（Sc2@Ge7汝6钪4）。ScCoGe 的电子能带结构计算2和ScRuGe2显示从钪到过渡金属和锗原子的净电荷转移，从而得出聚阴离子网络 Sc 的描述 δ+[时间锗2]δ−。两个晶体学上独立的 Sc 位点很容易通过以下方式区分：45Sc 魔角旋转 (MAS)-NMR 波谱。通过对三量子 (TQ)-MAS NMR 谱的分析，推导出各向同性化学位移值和核电四极相互作用参数。从这些实验推导出来的电场梯度参数与使用以下方法进行的量子化学计算非常一致：维也纳2k代码。同样，ScFeGe 中两个晶体学上独立的铁位点2可能会受到歧视57Fe Mößbauer 光谱通过其异构体位移和四极分裂参数：δ= 0.369(1) 毫米·秒−1和 Δ乙 问= 0.232(2) 毫米·秒−1对于 Fe1 和δ= 0.375(2) 毫米·秒−1和 Δ乙 问= 0.435(4) 毫米·秒−1对于 Fe2（数据位于时间= 78 K）。