Materials Data on BaIBr by Materials Project
BaBrI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Br1- atoms. There are a spread of Ba–I bond distances ranging from 3.69–3.78 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.36 Å. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra.
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