Ba2IBrF2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent I(1), one Br(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one I(1), four equivalent Br(1), and four equivalent F(1) atoms. I(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. Br(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
Ba2IBrF2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent I(1), one Br(1), and four equivalent F(1) atoms. All Ba(1)-I(1) bond lengths are 3.59 Å. The Ba(1)-Br(1) bond length is 3.89 Å. All Ba(1)-F(1) bond lengths are 2.70 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one I(1), four equivalent Br(1), and four equivalent F(1) atoms. The Ba(2)-I(1) bond length is 3.65 Å. All Ba(2)-Br(1) bond lengths are 3.50 Å. All Ba(2)-F(1) bond lengths are 2.73 Å. I(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. Br(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.