Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(1), one N(2), one N(3), one I(1), one Br(1), and one Br(2) atom to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(1)IBr2N3 octahedra, edges with three equivalent Ba(3)Br3N3 octahedra, edges with three equivalent Ba(4)Br3N3 octahedra, edges with three equivalent Ba(2)IBr2N3 octahedra, and edges with three equivalent Ba(5)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ba site, Ba(2) is bonded to one N(1), two equivalent N(2), one I(1), and two equivalent Br(1) atoms to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(4)Br3N3 octahedra,  an edgeedge with one Ba(4)Br3N3 octahedra, edges with two equivalent Ba(3)Br3N3 octahedra, edges with two equivalent Ba(2)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(5)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ba site, Ba(3) is bonded to one N(1), one N(2), one N(3), one Br(1), and two equivalent Br(2) atoms to form distorted BaBr3N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra, corners with two equivalent Ba(5)IBr2N3 octahedra,  an edgeedge with one Ba(3)Br3N3 octahedra, edges with two equivalent Ba(2)IBr2N3 octahedra, edges with two equivalent Ba(5)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(4)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Ba site, Ba(4) is bonded to one N(3), two equivalent N(1), one Br(1), and two equivalent Br(2) atoms to form distorted BaBr3N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(2)IBr2N3 octahedra,  an edgeedge with one Ba(2)IBr2N3 octahedra, edges with two equivalent Ba(4)Br3N3 octahedra, edges with two equivalent Ba(5)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth Ba site, Ba(5) is bonded to one N(1), two equivalent N(2), one I(1), one Br(1), and one Br(2) atom to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(3)Br3N3 octahedra,  an edgeedge with one Ba(5)IBr2N3 octahedra, edges with two equivalent Ba(3)Br3N3 octahedra, edges with two equivalent Ba(4)Br3N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(2)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(5), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent Ba(5) atoms to form edge-sharing NBa6 octahedra. In the third N site, N(3) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. I(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(5) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and two equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and two equivalent Ba(4) atoms.
Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(1), one N(2), one N(3), one I(1), one Br(1), and one Br(2) atom to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(1)IBr2N3 octahedra, edges with three equivalent Ba(3)Br3N3 octahedra, edges with three equivalent Ba(4)Br3N3 octahedra, edges with three equivalent Ba(2)IBr2N3 octahedra, and edges with three equivalent Ba(5)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ba(1)-N(1) bond length is 2.86 Å. The Ba(1)-N(2) bond length is 2.85 Å. The Ba(1)-N(3) bond length is 2.81 Å. The Ba(1)-I(1) bond length is 3.56 Å. The Ba(1)-Br(1) bond length is 3.53 Å. The Ba(1)-Br(2) bond length is 3.53 Å. In the second Ba site, Ba(2) is bonded to one N(1), two equivalent N(2), one I(1), and two equivalent Br(1) atoms to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(4)Br3N3 octahedra,  an edgeedge with one Ba(4)Br3N3 octahedra, edges with two equivalent Ba(3)Br3N3 octahedra, edges with two equivalent Ba(2)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(5)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ba(2)-N(1) bond length is 2.86 Å. There is one shorter (2.81 Å) and one longer (2.86 Å) Ba(2)-N(2) bond length. The Ba(2)-I(1) bond length is 3.56 Å. There is one shorter (3.52 Å) and one longer (3.53 Å) Ba(2)-Br(1) bond length. In the third Ba site, Ba(3) is bonded to one N(1), one N(2), one N(3), one Br(1), and two equivalent Br(2) atoms to form distorted BaBr3N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra, corners with two equivalent Ba(5)IBr2N3 octahedra,  an edgeedge with one Ba(3)Br3N3 octahedra, edges with two equivalent Ba(2)IBr2N3 octahedra, edges with two equivalent Ba(5)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(4)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ba(3)-N(1) bond length is 2.85 Å. The Ba(3)-N(2) bond length is 2.85 Å. The Ba(3)-N(3) bond length is 2.86 Å. The Ba(3)-Br(1) bond length is 3.51 Å. Both Ba(3)-Br(2) bond lengths are 3.51 Å. In the fourth Ba site, Ba(4) is bonded to one N(3), two equivalent N(1), one Br(1), and two equivalent Br(2) atoms to form distorted BaBr3N3 octahedra that share  a cornercorner with one Ba(3)Br3N3 octahedra,  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(2)IBr2N3 octahedra,  an edgeedge with one Ba(2)IBr2N3 octahedra, edges with two equivalent Ba(4)Br3N3 octahedra, edges with two equivalent Ba(5)IBr2N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(3)Br3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ba(4)-N(3) bond length is 2.86 Å. There is one shorter (2.84 Å) and one longer (2.85 Å) Ba(4)-N(1) bond length. The Ba(4)-Br(1) bond length is 3.51 Å. There is one shorter (3.51 Å) and one longer (3.52 Å) Ba(4)-Br(2) bond length. In the fifth Ba site, Ba(5) is bonded to one N(1), two equivalent N(2), one I(1), one Br(1), and one Br(2) atom to form distorted BaIBr2N3 octahedra that share  a cornercorner with one Ba(4)Br3N3 octahedra,  a cornercorner with one Ba(1)IBr2N3 octahedra,  a cornercorner with one Ba(2)IBr2N3 octahedra,  a cornercorner with one Ba(5)IBr2N3 octahedra, corners with two equivalent Ba(3)Br3N3 octahedra,  an edgeedge with one Ba(5)IBr2N3 octahedra, edges with two equivalent Ba(3)Br3N3 octahedra, edges with two equivalent Ba(4)Br3N3 octahedra, edges with three equivalent Ba(1)IBr2N3 octahedra, and edges with four equivalent Ba(2)IBr2N3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Ba(5)-N(1) bond length is 2.82 Å. Both Ba(5)-N(2) bond lengths are 2.85 Å. The Ba(5)-I(1) bond length is 3.56 Å. The Ba(5)-Br(1) bond length is 3.53 Å. The Ba(5)-Br(2) bond length is 3.54 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(5), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. In the second N site, N(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent Ba(5) atoms to form edge-sharing NBa6 octahedra. In the third N site, N(3) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Ba(4) atoms to form edge-sharing NBa6 octahedra. I(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ba(5) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and two equivalent Ba(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(5), two equivalent Ba(3), and two equivalent Ba(4) atoms.