The Crystal Structure of Cu4Bi4Se9

E. Makovicky, Inger Søtofte, S. Karup-Møller

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The crystal structure Of Cu4Bi4Se9,, synthesized at 400 degreesC, was determined from single crystal X-ray diffraction data and refined to the R, value of 0.05. The compound is orthorhombic, with a = 32.692 Angstrom, b = 4.120 Angstrom, and c = 12.202 Angstrom, space group Pnma. The structure contains three square pyramidal Bi sites, an octahedrally coordinated Bi site as well as two tetrahedrally and two irregularly coordinated Cu sites. The structure is an intergrowth of PbS-like slabs with irregularly configured slabs of Bi pyramids and Cu tetrahedra. It contains covalently bonded Se-2 groups. Isotypy with Cu4Bi4S9 is connected with substantial changes in coordination details for two out of five distinct Cu sites. Modular relationships to the structures of the cuprobismutite series of Cu-Bi sulfo-salts cart be expressed as different ways of recombination of the same large structural fragment in the structures of Cu4Bi4Se9 and of the first cuprobismutite homologue, Cu4Bi5S10.
Original languageEnglish
JournalZEITSCHRIFT FUR KRISTALLOGRAPHIE
Volume217
Issue number11
Pages (from-to)597-604
ISSN2194-4946
Publication statusPublished - 2002

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