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Tetragonal crystal structure of from dehydrogenated Li–B–N–H
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Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

(Color) Experimental room temperature XRD pattern for (black dots), the optimized fit to the crystal structure (solid curve), and the difference pattern.

Image of FIG. 3.
FIG. 3.

(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.


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Table I.

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.

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Table II.

Refined and observed reflections from .

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Table III.

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.

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Table IV.

Structural parameters for the monoclinic (space group No. 14) phase. Nomenclature as in Table I; experimental parameters from Ref. 12.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tetragonal I41∕amd crystal structure of Li3BN2 from dehydrogenated Li–B–N–H