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P_4S_3晶体的空间群为D_(4h)~(16)-P2_1/b2_1/n2_1/m,每个晶胞中含有8个P_4S_3分子,正交晶胞3个晶轴的长度各为 a=13.64埃 b=10.56埃 c=9.62埃按照衍射谱中的系统消光,晶体的空间群亦可能为C_v~9-Pbn2_1。 从Patterson函数P(0,0,w)与衍射谱00l的强度数据中,可以得出晶体的空间群为D_(2h)~(16)与Hassel和Pettersen式的P_4S_3分子坐在结构中对称面上的工作假定以及原子的z坐标等,从而根据P(u,1/2,w_p),P(u,1/2,w_s),P(1/2,v,1/2-w_p),P(1/2,v,1/2-w_s),P(u,1/2,o)和P(1/2,v,1/2),其中w_p与W_s各为每一分子中由对称面联系着的一对P原子与S原子间的距离,以及P和S原子的共价半径、van der Waals半径等得出了各原子的x,y坐标。引得的试用结构最后又经Fourier投影ρ(x,y)与结构因子的计算得到肯定与修正。 在P_4S_3晶体中,分子系Hassel-Pettersen式的P_4S_3分子。本工作很可信服地肯定了这一点。键长与键角的近似值为P-P=2.25 A,P—S=2.06 A,P—S—P—103°。 本工作是作者在氮族元素硫化物结构化学方面进行的研究工作的一部分。
The space group of P_4S_3 crystal is D_ (4h) ~ (16) -P2_1 / b2_1 / n2_1 / m, and there are 8 P_4S_3 molecules in each unit cell. The lengths of the 3 crystal axes of the orthorhombic unit cell are a = 13.64 A b = 10.56 Å c = 9.62 Å According to the extinction of the system in the diffraction spectrum, the crystal space group may also be C_v ~ 9-Pbn2_1. From the intensity data of Patterson function P (0,0, w) and diffraction spectrum 00l, we can get that the space group D 2h ~ (16) of the crystal and the Hassel and Pettersen type P 4s 3 molecules sit symmetrically in the structure (1, 2, w_p), P (u, 1/2, w_s), P (1/2, v, 1/2-w_p), P (1/2, v, 1/2 w), P (u, 1/2, o) and P (1/2, v, 1/2), where w_p and W_s are each in the order of The distance between a pair of P atoms and S atoms linked to the plane of symmetry, the covalent radius of P and S atoms, the van der Waals radius, and so forth give the x and y coordinates of each atom. The experimental structure obtained is finally affirmed and corrected by the Fourier projection ρ (x, y) and the structure factor. In the P_4S_3 crystal, the molecular is Hassel-Pettersen P_4S_3 molecule. This work is very convincingly confirmed this point. Approximate values of bond length and bond angle are P-P = 2.25 A, P-S = 2.06 A, P-S-P-103 °. This work is part of the author’s work on the structural chemistry of nitrogen-based sulfide sulfides.