Materials Data on BaSr3I8 by Materials Project
BaSr3I8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.59 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.51 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.51 Å. I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.
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