New Light on an Old Story: The Crystal Structure of Boron Tetrathiophosphate Revisited

Florian Pielnhofer, Leslie M. Schoop, Alexander Kuhn, Roland Eger, Jürgen Nuss, Hanne Nuss, Bettina V. Lotsch

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The crystal structure of boron tetrathiophosphate BPS 4 was reinvestigated using single-crystal X-ray diffraction. The structure shows unidimensional chains similar to SiS 2 as structural motifs. BPS 4 crystallizes in the orthorhombic space group Ibam (no. 72), with a = 5.6173(3), b = 8.9929(4), c = 5.2433(3) Å and V = 264.87(2) Å 3 and is closely related to the orthorhombic high-temperature modification of AlPS 4 (ht-AlPS 4 ). The SiS 2 -like chains are all oriented parallel to the c axis, which explains the needle-like morphology and that the crystals easily cleave to thinner needles under mechanical stress. While ht-AlPS 4 shows an ordered Al-P sublattice, the B-P sublattice in BPS 4 is substantially disordered. The thermal properties of BPS 4 were investigated by DTA measurements and a detailed analysis of the Raman spectrum assisted by quantum mechanical calculations is presented. The crystallographic disorder in BPS 4 is the result of inter-chain disorder, whereas local intra-chain ordering of B and P can be concluded from Raman spectroscopy.

Original languageEnglish (US)
Pages (from-to)267-271
Number of pages5
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number3
StatePublished - Feb 15 2019

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry


  • BPS
  • Boron
  • Raman spectroscopy
  • Single-crystal X-ray diffraction
  • Thiophosphate


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