Crystal Structure of Hg2PCl2and Electronic Structure of Its Main “Building Unit”—The (P2Hg6) Octahedron

✍ Scribed by Andrei V. Olenev; Andrei V. Shevelkov; Boris A. Popovkin

• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 240 KB
• Volume: 142
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.1998.7977

✦ Synopsis

The crystal structure of Hg 2 PCl 2 (I) has been determined based on single crystal diffraction data. I crystallizes in a monoclinic space group I2/m (No. 12, a nonstandard setting), a ‫؍‬ 7.643(6) A s , b ‫؍‬ 7.977(2) A s , c ‫؍‬ 8.539(6) A s , ‫؍‬ 115.23(3)°, Z ‫؍‬ 4, R ‫؍‬ 0.0526, wR 2 ‫؍‬ 0.1345. Its crystal structure is based on the (P 2 Hg 6 ) octahedron. Such octahedra share four corners out of six, forming a layer. The arrangement of the layers follows that of the K 2 NiF 4 structure type. Relations of the structure of I to the structures of similar cadmium and mercury pnictidehalides are discussed. Some details of the electronic structure of I are discussed based on the molecular orbital calculations performed on a model (P 2 Hg 6 ) 8؉ cation.