Comparison of reported XRD patterns for phases: (a) this work, (b) DeVries and Fleischer, obtained by thermal quench at high pressure (Ref. 6), (c) room temperature structure (Refs. 8 and 12), (d) high temperature structure (Refs. 7 and 12), and (e) Goubeau and Anselment (Ref. 4). The line at 33.5° in panel (b) is probably due to impurity.
(Color) Experimental room temperature XRD pattern for (black dots), the optimized fit to the crystal structure (solid curve), and the difference pattern.
(Color) Crystal structure diagram of tetragonal ; Li (red), N (blue), and B (yellow). A nearly collinear N–B–N unit is highlighted near the bottom.
Structural parameters for the tetragonal (space group No. 141, origin choice 1) phase. Densities were derived from the lattice constants; isotropic atomic displacement parameters are represented by ; nearest neighbor distances are denoted by . Experimental values are from the structural determination reported in this work. Only the nuclear coordinates not fixed by the space group are given; all other coordinates are 0 in this structure. Calculated values are from fully relaxed VASP computations.
Refined and observed reflections from .
Structural parameters for the tetragonal (space group No. 94) phase. Nomenclature as in Table I; experimental parameters from Ref. 12. The structure also has B at (0 0 0) sites and Li at sites.
Structural parameters for the monoclinic (space group No. 14) phase. Nomenclature as in Table I; experimental parameters from Ref. 12.
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