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¯\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\overline{3}$$\end{document} 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.

中文翻译：

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有序岩盐型 SrCaNF 的晶体化学

一种新的第 2 族双金属氮化物氟化物相的近似组成 SrCaNF 已制备并通过高分辨率单晶 X 射线衍射表征。单晶样品由 SrF2 与 Ca 和 Sr 金属在氮气下反应制备。结构分析表明，由于 N 和 F 原子的排序，相对于相关的 M2NF 岩盐多晶型，具有沿 [100] 加倍的晶胞的立方岩盐型相。Sr 和 Ca 原子共享一个位点。晶格中存在的过量 F 原子在两个晶体学上不同的间隙位点上无序，由于正常 F 晶格位置处的部分空位以及某些 N 原子的 F 取代，电荷补偿。正常 F 晶格位置也存在无序，这似乎与附近 F 间隙位点的占用有关。