Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. Br(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one Br(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Br(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom.
Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms. All Ba(1)-F(2) bond lengths are 2.78 Å. All Ba(1)-F(3) bond lengths are 3.01 Å. All Ba(1)-F(4) bond lengths are 2.86 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. All Ba(2)-F(1) bond lengths are 2.66 Å. All Ba(2)-F(3) bond lengths are 2.74 Å. Br(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. The Br(1)-F(1) bond length is 1.88 Å. The Br(1)-F(2) bond length is 1.90 Å. The Br(1)-F(3) bond length is 1.94 Å. The Br(1)-F(4) bond length is 1.93 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one Br(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Br(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom.