Materials Data on BaBrF by Materials Project
BaFBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent F1- atoms. There are four shorter (3.45 Å) and one longer (3.46 Å) Ba–Br bond lengths. All Ba–F bond lengths are 2.71 Å. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All Br–F bond lengths are 3.51 Å. F1- is bonded to four equivalent Ba2+ and four equivalent Br1- atoms to form a mixture of edge and face-sharing FBa4Br4 tetrahedra.
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