NbZn2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NbN4 tetrahedra that share corners with two equivalent Nb(1)N4 tetrahedra and corners with ten equivalent Zn(1)N4 tetrahedra. Zn(1) is bonded to one N(2) and three equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with five equivalent Nb(1)N4 tetrahedra and corners with seven equivalent Zn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Nb(1) and two equivalent Zn(1) atoms to form NNb2Zn2 tetrahedra that share corners with two equivalent N(2)Nb2Zn2 tetrahedra and corners with ten equivalent N(1)NbZn3 tetrahedra. In the second N site, N(1) is bonded to one Nb(1) and three equivalent Zn(1) atoms to form NNbZn3 tetrahedra that share corners with five equivalent N(2)Nb2Zn2 tetrahedra and corners with seven equivalent N(1)NbZn3 tetrahedra.
NbZn2N3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form NbN4 tetrahedra that share corners with two equivalent Nb(1)N4 tetrahedra and corners with ten equivalent Zn(1)N4 tetrahedra. Both Nb(1)-N(1) bond lengths are 1.93 Å. There is one shorter (2.01 Å) and one longer (2.02 Å) Nb(1)-N(2) bond length. Zn(1) is bonded to one N(2) and three equivalent N(1) atoms to form ZnN4 tetrahedra that share corners with five equivalent Nb(1)N4 tetrahedra and corners with seven equivalent Zn(1)N4 tetrahedra. The Zn(1)-N(2) bond length is 2.11 Å. There are a spread of Zn(1)-N(1) bond distances ranging from 2.02-2.04 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Nb(1) and two equivalent Zn(1) atoms to form NNb2Zn2 tetrahedra that share corners with two equivalent N(2)Nb2Zn2 tetrahedra and corners with ten equivalent N(1)NbZn3 tetrahedra. In the second N site, N(1) is bonded to one Nb(1) and three equivalent Zn(1) atoms to form NNbZn3 tetrahedra that share corners with five equivalent N(2)Nb2Zn2 tetrahedra and corners with seven equivalent N(1)NbZn3 tetrahedra.