Materials Data on BiOF3 by Materials Project
BiOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.48 Å. O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.82 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Bi5+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Bi5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one O2- atom.
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