Ba4B2N4O crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one B(1), six equivalent N(1), and one O(1) atom. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(1) atoms. B(1) is bonded in a linear geometry to one Ba(1) and two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(1) atom. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.
Ba4B2N4O crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one B(1), six equivalent N(1), and one O(1) atom. The Ba(1)-B(1) bond length is 3.00 Å. There are a spread of Ba(1)-N(1) bond distances ranging from 2.97-3.33 Å. The Ba(1)-O(1) bond length is 2.77 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ba(2)-N(1) bond lengths are 2.83 Å. There is one shorter (2.68 Å) and one longer (2.69 Å) Ba(2)-O(1) bond length. B(1) is bonded in a linear geometry to one Ba(1) and two equivalent N(1) atoms. Both B(1)-N(1) bond lengths are 1.35 Å. N(1) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(1) atom. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.