MoZn2N3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with four equivalent Zn(1)N4 tetrahedra, and corners with six equivalent Zn(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with four equivalent Zn(2)N4 tetrahedra, and corners with six equivalent Zn(1)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with three equivalent Mo(2)N4 tetrahedra, corners with three equivalent Zn(1)N4 tetrahedra, and corners with four equivalent Zn(2)N4 tetrahedra. In the second Zn site, Zn(2) is bonded to one N(2), one N(4), and two equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with three equivalent Mo(1)N4 tetrahedra, corners with three equivalent Zn(2)N4 tetrahedra, and corners with four equivalent Zn(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mo(1), one Zn(1), and two equivalent Zn(2) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(1)Zn3Mo tetrahedra, and corners with four equivalent N(2)Zn3Mo tetrahedra. In the second N site, N(2) is bonded to one Mo(2), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(2)Zn3Mo tetrahedra, and corners with four equivalent N(1)Zn3Mo tetrahedra. In the third N site, N(3) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(1) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with four equivalent N(1)Zn3Mo tetrahedra, and corners with six equivalent N(2)Zn3Mo tetrahedra. In the fourth N site, N(4) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(2) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with four equivalent N(2)Zn3Mo tetrahedra, and corners with six equivalent N(1)Zn3Mo tetrahedra.
MoZn2N3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(3), one N(4), and two equivalent N(1) atoms to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with four equivalent Zn(1)N4 tetrahedra, and corners with six equivalent Zn(2)N4 tetrahedra. The Mo(1)-N(3) bond length is 1.97 Å. The Mo(1)-N(4) bond length is 2.02 Å. Both Mo(1)-N(1) bond lengths are 1.89 Å. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with four equivalent Zn(2)N4 tetrahedra, and corners with six equivalent Zn(1)N4 tetrahedra. The Mo(2)-N(3) bond length is 2.01 Å. The Mo(2)-N(4) bond length is 2.04 Å. Both Mo(2)-N(2) bond lengths are 1.87 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with three equivalent Mo(2)N4 tetrahedra, corners with three equivalent Zn(1)N4 tetrahedra, and corners with four equivalent Zn(2)N4 tetrahedra. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(3) bond length is 2.04 Å. Both Zn(1)-N(2) bond lengths are 2.03 Å. In the second Zn site, Zn(2) is bonded to one N(2), one N(4), and two equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with two equivalent Mo(2)N4 tetrahedra, corners with three equivalent Mo(1)N4 tetrahedra, corners with three equivalent Zn(2)N4 tetrahedra, and corners with four equivalent Zn(1)N4 tetrahedra. The Zn(2)-N(2) bond length is 2.09 Å. The Zn(2)-N(4) bond length is 2.10 Å. There is one shorter (2.03 Å) and one longer (2.08 Å) Zn(2)-N(1) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mo(1), one Zn(1), and two equivalent Zn(2) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(1)Zn3Mo tetrahedra, and corners with four equivalent N(2)Zn3Mo tetrahedra. In the second N site, N(2) is bonded to one Mo(2), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Mo tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with three equivalent N(3)Zn2Mo2 tetrahedra, corners with three equivalent N(2)Zn3Mo tetrahedra, and corners with four equivalent N(1)Zn3Mo tetrahedra. In the third N site, N(3) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(1) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(4)Zn2Mo2 tetrahedra, corners with four equivalent N(1)Zn3Mo tetrahedra, and corners with six equivalent N(2)Zn3Mo tetrahedra. In the fourth N site, N(4) is bonded to one Mo(1), one Mo(2), and two equivalent Zn(2) atoms to form NZn2Mo2 tetrahedra that share corners with two equivalent N(3)Zn2Mo2 tetrahedra, corners with four equivalent N(2)Zn3Mo tetrahedra, and corners with six equivalent N(1)Zn3Mo tetrahedra.