Materials Data on Ba2IBrF2 by Materials Project
Ba2IBrF2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent I1-, one Br1-, and four equivalent F1- atoms. All Ba–I bond lengths are 3.59 Å. The Ba–Br bond length is 3.89 Å. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one I1-, four equivalent Br1-, and four equivalent F1- atoms. The Ba–I bond length is 3.65 Å. All Ba–Br bond lengths are 3.50 Å. All Ba–F bond lengths are 2.73 Å. I1- is bonded in a 5-coordinate geometry to five Ba2+, four equivalent Br1-, and four equivalent F1- atoms. All I–Br bond lengths are 4.06 Å. All I–F bond lengths are 3.70 Å. Br1- is bonded in a 4-coordinate geometry to five Ba2+, four equivalent I1-, and four equivalent F1- atoms. All Br–F bond lengths are 3.55 Å. F1- is bonded to four Ba2+, two equivalent I1-, and two equivalent Br1- atoms to form a mixture of edge and face-sharing FBa4I2Br2 tetrahedra.