Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Saxony, Germany.
Helmholtz-Zentrum, Dresden-Rossendorf, Bautzener Landstraße 400, 01328 Dresden, Germany.
Inorg Chem. 2023 Jun 12;62(23):9054-9062. doi: 10.1021/acs.inorgchem.3c00790. Epub 2023 May 25.
NaGa crystallizes with the orthorhombic space group (no. 62; = 14.8580(6) Å, = 8.6766(6) Å, and = 11.6105(5) Å; = 8) and constitutes a filled variant of the LiBSi structure type. The crystal structure consists of a network of icosahedral Ga units with 12 exohedral bonds and four-bonded Ga atoms in which the Na atoms occupy the channels and cavities. The atomic arrangement is consistent with the Zintl [(4b)Ga] and Wade [(12b)Ga] electron counting approach. The compound forms peritectically from NaGa and the melt at 501 °C and does not show a homogeneity range. The band structure calculations predict semiconducting behavior consistent with the electron balance [Na][(Ga)][Ga]. Magnetic susceptibility measurements show that NaGa is diamagnetic.
NaGa 结晶具有正交晶系空间群 (No. 62; = 14.8580(6) Å, = 8.6766(6) Å, 和 = 11.6105(5) Å; = 8)，并构成 LiBSi 结构类型的填充变体。晶体结构由具有 12 个外配位键和 4 个键合 Ga 原子的二十面体 Ga 单元的网络组成，其中 Na 原子占据通道和空腔。原子排列与 Zintl [(4b)Ga] 和 Wade [(12b)Ga] 电子计数方法一致。该化合物在 501°C 时从 NaGa 和熔体中以包晶方式形成，并且没有表现出均匀范围。能带结构计算预测了与电子平衡 [Na][(Ga)][Ga] 一致的半导体行为。磁化率测量表明 NaGa 是抗磁性的。
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