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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2SN2 by Materials Project

Zr2N2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.15 Å) and one longer (2.21 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.84 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. S2- is bonded in a 6-coordinate geometry to six equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2SN2 by Materials Project

Zr2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.15 Å) and one longer (2.20 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.84 Å. N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent SZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent SZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. S2- is bonded to six equivalent Zr4+ atoms to form distorted SZr6 octahedra that share corners with twelve equivalent NZr4 tetrahedra, edges with six equivalent SZr6 octahedra, and edges with six equivalent NZr4 tetrahedra.

36 MATERIALS SCIENCE↗