Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1,4) is bonded to three equivalent N(1,3) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent I(1) atoms. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ba site, Ba(5) is bonded to three equivalent N(1,3) and three equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1,3) is bonded to six equivalent Ba(1,4) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra; corners with three equivalent Br(2)Ba6 octahedra; edges with three equivalent Br(1)Ba6 octahedra; edges with three equivalent Br(2)Ba6 octahedra; and edges with six equivalent N(1,3)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, and edges with six equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. I(1) is bonded in a 6-coordinate geometry to six equivalent Ba(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1,4) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1,3)Ba6 octahedra; corners with three equivalent N(2)Ba6 octahedra; edges with three equivalent N(1,3)Ba6 octahedra; edges with three equivalent N(2)Ba6 octahedra; and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Br site, Br(2) is bonded to three equivalent Ba(1,4) and three equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1,3)Ba6 octahedra; edges with six equivalent N(1,3)Ba6 octahedra; and edges with six equivalent Br(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°.
Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1,4) is bonded to three equivalent N(1,3) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. All Ba(1,4)-N(1,3) bond lengths are 2.84 Å. All Ba(1,4)-Br(1) bond lengths are 3.48 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent I(1) atoms. All Ba(2)-N(2) bond lengths are 2.85 Å. All Ba(2)-I(1) bond lengths are 3.66 Å. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. All Ba(3)-N(2) bond lengths are 2.84 Å. All Ba(3)-Br(1) bond lengths are 3.48 Å. In the fourth Ba site, Ba(5) is bonded to three equivalent N(1,3) and three equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. All Ba(5)-N(1,3) bond lengths are 2.84 Å. All Ba(5)-Br(2) bond lengths are 3.48 Å. There are two inequivalent N sites. In the first N site, N(1,3) is bonded to six equivalent Ba(1,4) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra; corners with three equivalent Br(2)Ba6 octahedra; edges with three equivalent Br(1)Ba6 octahedra; edges with three equivalent Br(2)Ba6 octahedra; and edges with six equivalent N(1,3)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, and edges with six equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. I(1) is bonded in a 6-coordinate geometry to six equivalent Ba(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1,4) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1,3)Ba6 octahedra; corners with three equivalent N(2)Ba6 octahedra; edges with three equivalent N(1,3)Ba6 octahedra; edges with three equivalent N(2)Ba6 octahedra; and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Br site, Br(2) is bonded to three equivalent Ba(1,4) and three equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1,3)Ba6 octahedra; edges with six equivalent N(1,3)Ba6 octahedra; and edges with six equivalent Br(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Br(2)-Ba(1,4) bond lengths are 3.48 Å.