PbCuP2O7的制备和晶体结构

新化合物PbCuP2O7的单晶通过高温固相反应制备得到，使用X一射线四园衍射仪测定了它的单晶结构.PbCuP2O7属单斜晶系，空间群为P21／n，晶胞参数：α＝5．381（1），b＝8．2O5（2），C＝12．57O（3）A，β＝90．49（3）°，Z＝4．使用1311个I＞2σ（I）反射修正101个变量参数，最终收敛到R＝0．O54．其晶体结构是由共顶点的CuO5四方锥和P2O7集团沿α轴形成较大的孔道所组成，Pb原子位于由两个四方锥和三个PO4四面体的棱所夹的五角形孔道中．

Preparation and Crystal Structure of PbCuP_2O_7

Single crystal of PbCuP2O7 has been prepared by the conventional solid state reaction method. Its crystal structure has been determined from X-ray four-circle diffractometer data: P21/n, a=5.381(1), b=8.205(2), c=12.570(3)?, β＝90.49(3)°,Z=4, R=0.054 for 1311 structure factors and 101 variable parameters. The frame-work of PbCuP2O7 consists of corner-sharing CuO5 square pyramids and P2O7 groups forming large tunnels running along α-axis. Pb atoms are located in the pentagonal shaped windows, which are formed by the edges of two square pyramid and three PO4 tetrahedra.