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Results for “N-S-Zr”

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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↗
DOE OSTI2020

Materials Data on ZrS2N by Materials Project

(ZrS2)2N2 is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonia molecules and three ZrS2 sheets oriented in the (0, 0, 1) direction. In each ZrS2 sheet, Zr3+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗