Ba2NbN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. Nb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing NbN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Nb(1) atom.
Ba2NbN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(4) atoms. The Ba(1)-N(2) bond length is 3.19 Å. The Ba(1)-N(3) bond length is 3.49 Å. There is one shorter (2.82 Å) and one longer (2.88 Å) Ba(1)-N(1) bond length. There are a spread of Ba(1)-N(4) bond distances ranging from 2.78-3.52 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. The Ba(2)-N(2) bond length is 3.02 Å. The Ba(2)-N(3) bond length is 2.90 Å. There is one shorter (2.82 Å) and one longer (2.83 Å) Ba(2)-N(4) bond length. There are a spread of Ba(2)-N(1) bond distances ranging from 2.94-3.35 Å. Nb(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing NbN4 tetrahedra. The Nb(1)-N(1) bond length is 1.92 Å. The Nb(1)-N(2) bond length is 2.00 Å. The Nb(1)-N(3) bond length is 2.01 Å. The Nb(1)-N(4) bond length is 1.94 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Nb(1) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Nb(1) atom.