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- Title
Crystal Chemistry of Ordered Rocksalt-Type SrCaNF.
- Authors
Keino, Oscar; Wagner, Timothy R.
- Abstract
A new Group 2 bimetallic nitride fluoride phase of approximate composition SrCaNF has been prepared and characterized via high resolution single crystal X-ray diffraction. Single crystalline samples were prepared from reaction of SrF2 with Ca and Sr metal under nitrogen. Structural analysis indicates a cubic rocksalt-type phase with a unit-cell doubled along [100] relative to related M2NF rocksalt polymorphs due to ordering of N and F atoms. Sr and Ca atoms share a site. Excess F atoms present in the lattice are disordered over two crystallographically distinct interstitial sites, with charge compensation due to partial vacancies at normal F lattice positions as well as F substitution for some N atoms. There is also disorder at normal F lattice positions, which appears to correlate with the occupancy of nearby F interstitial sites. The refined composition is Sr1.01Ca0.99N0.94F1.18, and the cubic phase has space group Fd 3 ¯ m (No. 227) with a = 10.3404(10) Å and Z = 16. High resolution single crystal X-ray diffraction was utilized to describe the crystal chemistry of the new ordered rocksalt-type compound, SrCaNF, which shows significant disorder, particularly with respect to positioning of F atoms.
- Subjects
SPACE groups; SINGLE crystals; CRYSTALS; PHASE space; X-ray diffraction; KEGGIN anions
- Publication
Journal of Chemical Crystallography, 2021, Vol 51, Issue 4, p536
- ISSN
1074-1542
- Publication type
Article
- DOI
10.1007/s10870-020-00873-y