Zr2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted edge-sharing ZrN5 trigonal bipyramids. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. Ga(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr3Ga tetrahedra, corners with eight equivalent N(2)Zr4 tetrahedra,  an edgeedge with one N(1)Zr2Ga2 tetrahedra, and edges with two equivalent N(3)Zr3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Ga(1) atoms to form distorted NZr2Ga2 tetrahedra that share corners with four equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. In the third N site, N(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 tetrahedra. In the fourth N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and one Ga(1) atom to form distorted NZr3Ga tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(2)Zr4 tetrahedra,  a cornercorner with one N(4)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr3Ga tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid.
Zr2GaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted edge-sharing ZrN5 trigonal bipyramids. The Zr(1)-N(1) bond length is 2.12 Å. The Zr(1)-N(3) bond length is 2.22 Å. The Zr(1)-N(4) bond length is 2.24 Å. There is one shorter (2.28 Å) and one longer (2.34 Å) Zr(1)-N(2) bond length. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. The Zr(2)-N(4) bond length is 2.17 Å. There is one shorter (2.19 Å) and one longer (2.27 Å) Zr(2)-N(2) bond length. There is one shorter (2.09 Å) and one longer (2.38 Å) Zr(2)-N(3) bond length. Ga(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. The Ga(1)-N(1) bond length is 2.05 Å. The Ga(1)-N(3) bond length is 1.90 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr3Ga tetrahedra, corners with eight equivalent N(2)Zr4 tetrahedra,  an edgeedge with one N(1)Zr2Ga2 tetrahedra, and edges with two equivalent N(3)Zr3Ga tetrahedra. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Ga(1) atoms to form distorted NZr2Ga2 tetrahedra that share corners with four equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid. In the third N site, N(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(3)Zr3Ga tetrahedra, corners with four equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 tetrahedra. In the fourth N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and one Ga(1) atom to form distorted NZr3Ga tetrahedra that share corners with two equivalent N(1)Zr2Ga2 tetrahedra, corners with six equivalent N(2)Zr4 tetrahedra,  a cornercorner with one N(4)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr3Ga tetrahedra, and  an edgeedge with one N(4)Zr4 trigonal pyramid.