Materials Data on BaIF by Materials Project
BaFI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to five equivalent I1- and four equivalent F1- atoms. There are four shorter (3.64 Å) and one longer (3.89 Å) Ba–I bond lengths. All Ba–F bond lengths are 2.74 Å. I1- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All I–F bond lengths are 3.68 Å. F1- is bonded to four equivalent Ba2+ and four equivalent I1- atoms to form a mixture of distorted face and edge-sharing FBa4I4 tetrahedra.
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