Zr2N2S crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. N(1) is bonded to four equivalent Zr(1) atoms to form NZr4 tetrahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 pentagonal pyramids, and edges with three equivalent N(1)Zr4 tetrahedra. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with twelve equivalent N(1)Zr4 tetrahedra, edges with six equivalent S(1)Zr6 pentagonal pyramids, and edges with six equivalent N(1)Zr4 tetrahedra.
Zr2N2S crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent N(1) and three equivalent S(1) atoms. There are three shorter (2.14 Å) and one longer (2.19 Å) Zr(1)-N(1) bond length. All Zr(1)-S(1) bond lengths are 2.83 Å. N(1) is bonded to four equivalent Zr(1) atoms to form NZr4 tetrahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, corners with six equivalent N(1)Zr4 tetrahedra, edges with three equivalent S(1)Zr6 pentagonal pyramids, and edges with three equivalent N(1)Zr4 tetrahedra. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with twelve equivalent N(1)Zr4 tetrahedra, edges with six equivalent S(1)Zr6 pentagonal pyramids, and edges with six equivalent N(1)Zr4 tetrahedra.