Compounds with a `stuffed' anti-bixbyite-type structure, analysed in terms of the Zintl–Klemm and coordination-defect concepts

Vegas, A.; Martin, R.L.; Bevan, D.J.M.

doi:10.1107/S010876810803423X

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
(a) The structure of BPO₄ ( $[I\bar 4]$ ) at 6.1 GPa, projected on the ab plane. It is cristobalite-like and, under pressure, undergoes a continuous tilting of the B(P)O₄ tetrahedra up to collapse, at 50 GPa, into an almost regular f.c.c. array of the O atoms represented in (b). This final step corresponds to the chalcopyrite structure of CuFeS₂. Note that the rhombs seen in (a) are equivalent to those described in Fig. 2

(a). In this continuous tilting of tetrahedra, the cation array BP remains as a blende-type structure.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 1| December 2009| Pages 11-21

doi:10.1107/S010876810803423X

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