Restle Tassilo M F, Dums Jasmin V, Raudaschl-Sieber Gabriele, Fässler Thomas F
Department of Chemistry, Chair for Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, 85747, Garching, Germany.
Department of Chemistry, Chair of Inorganic and Metal-Organic Chemistry, Technische Universität München, Lichtenbergstraße 4, 85747, Garching, Germany.
Chemistry. 2020 May 26;26(30):6812-6819. doi: 10.1002/chem.202000482. Epub 2020 Apr 28.
The lithium phosphidoaluminate Li AlP represents a promising new compound with a high lithium ion mobility. This triggered the search for new members in the family of lithium phosphidotrielates, and the novel compounds Li AlP and Li GaP , obtained directly from the elements via ball milling and subsequent annealing, are reported here. It was unexpectedly found through band structure calculations that Li AlP and Li GaP are direct band gap semiconductors with band gaps of 3.1 and 2.8 eV, respectively. Rietveld analyses reveal that both compounds crystallize isotypically in the orthorhombic space group Cmce (no. 64) with lattice parameters of a=11.5138(2), b=11.7634(2) and c=5.8202(1) Å for Li AlP , and a=11.5839(2), b=11.7809(2) and c=5.8129(2) Å for Li GaP . The crystal structures feature TrP (Tr=Al, Ga) corner- and edge-sharing tetrahedra, forming two-dimensional layers. The lithium atoms are located between and inside these layers. The crystal structures were confirmed by MAS-NMR spectroscopy.
磷化铝锂（LiAlP）是一种具有高锂离子迁移率的新型有前景的化合物。这引发了对磷化三锂酸盐家族新成员的探索，本文报道了通过球磨和随后的退火直接由元素合成得到的新型化合物LiAlP和LiGaP。通过能带结构计算意外发现，LiAlP和LiGaP是直接带隙半导体，带隙分别为3.1和2.8电子伏特。Rietveld分析表明，这两种化合物均同构结晶于正交空间群Cmce（编号64），LiAlP的晶格参数为a = 11.5138(2)、b = 11.7634(2)和c = 5.8202(1) Å，LiGaP的晶格参数为a = 11.5839(2)、b = 11.7809(2)和c = 5.8129(2) Å。晶体结构的特征是TrP（Tr = Al、Ga）四面体通过角和边共享，形成二维层。锂原子位于这些层之间和层内。晶体结构通过MAS-NMR光谱得到证实。
