MoGaN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N5 trigonal bipyramids, corners with two equivalent Ga(1)N4 trigonal pyramids, and  an edgeedge with one Ga(2)N4 trigonal pyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(4), one N(5), and two equivalent N(6) atoms to form distorted MoN5 trigonal bipyramids that share corners with two equivalent Mo(1)N4 tetrahedra,  a cornercorner with one Ga(1)N4 trigonal pyramid, corners with two equivalent Ga(2)N4 trigonal pyramids,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and  an edgeedge with one Ga(1)N4 trigonal pyramid. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form distorted GaN4 trigonal pyramids that share corners with two equivalent Mo(1)N4 tetrahedra,  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Ga(2)N4 trigonal pyramids,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and  an edgeedge with one Ga(2)N4 trigonal pyramid. In the second Ga site, Ga(2) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form distorted GaN4 trigonal pyramids that share corners with two equivalent Mo(2)N5 trigonal bipyramids, corners with two equivalent Ga(1)N4 trigonal pyramids,  an edgeedge with one Mo(1)N4 tetrahedra,  an edgeedge with one Ga(1)N4 trigonal pyramid, and  an edgeedge with one Ga(2)N4 trigonal pyramid. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Mo(1), one Ga(1), and one Ga(2) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third N site, N(3) is bonded in a T-shaped geometry to one Mo(1), one Ga(1), and one Ga(2) atom. In the fourth N site, N(4) is bonded to one Mo(2), one Ga(1), and two equivalent Ga(2) atoms to form distorted edge-sharing NGa3Mo trigonal pyramids. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Ga(1) atom.
MoGaN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(3), and one N(5) atom to form MoN4 tetrahedra that share corners with two equivalent Mo(2)N5 trigonal bipyramids, corners with two equivalent Ga(1)N4 trigonal pyramids, and  an edgeedge with one Ga(2)N4 trigonal pyramid. The Mo(1)-N(1) bond length is 1.93 Å. The Mo(1)-N(2) bond length is 1.88 Å. The Mo(1)-N(3) bond length is 1.83 Å. The Mo(1)-N(5) bond length is 1.86 Å. In the second Mo site, Mo(2) is bonded to one N(2), one N(4), one N(5), and two equivalent N(6) atoms to form distorted MoN5 trigonal bipyramids that share corners with two equivalent Mo(1)N4 tetrahedra,  a cornercorner with one Ga(1)N4 trigonal pyramid, corners with two equivalent Ga(2)N4 trigonal pyramids,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and  an edgeedge with one Ga(1)N4 trigonal pyramid. The Mo(2)-N(2) bond length is 1.84 Å. The Mo(2)-N(4) bond length is 2.14 Å. The Mo(2)-N(5) bond length is 1.90 Å. There is one shorter (1.83 Å) and one longer (2.24 Å) Mo(2)-N(6) bond length. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form distorted GaN4 trigonal pyramids that share corners with two equivalent Mo(1)N4 tetrahedra,  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Ga(2)N4 trigonal pyramids,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and  an edgeedge with one Ga(2)N4 trigonal pyramid. The Ga(1)-N(1) bond length is 1.86 Å. The Ga(1)-N(3) bond length is 1.97 Å. The Ga(1)-N(4) bond length is 1.98 Å. The Ga(1)-N(6) bond length is 1.95 Å. In the second Ga site, Ga(2) is bonded to one N(1), one N(3), and two equivalent N(4) atoms to form distorted GaN4 trigonal pyramids that share corners with two equivalent Mo(2)N5 trigonal bipyramids, corners with two equivalent Ga(1)N4 trigonal pyramids,  an edgeedge with one Mo(1)N4 tetrahedra,  an edgeedge with one Ga(1)N4 trigonal pyramid, and  an edgeedge with one Ga(2)N4 trigonal pyramid. The Ga(2)-N(1) bond length is 1.93 Å. The Ga(2)-N(3) bond length is 2.12 Å. There is one shorter (1.90 Å) and one longer (2.08 Å) Ga(2)-N(4) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Mo(1), one Ga(1), and one Ga(2) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third N site, N(3) is bonded in a T-shaped geometry to one Mo(1), one Ga(1), and one Ga(2) atom. In the fourth N site, N(4) is bonded to one Mo(2), one Ga(1), and two equivalent Ga(2) atoms to form distorted edge-sharing NGa3Mo trigonal pyramids. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Ga(1) atom.