Materials Data on BiBOF4 by Materials Project
BBiOF4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one BBiOF4 sheet oriented in the (0, 0, 1) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.34–1.51 Å. Bi3+ is bonded in a 2-coordinate geometry to four equivalent O2- and three F1- atoms. There are two shorter (2.22 Å) and two longer (2.71 Å) Bi–O bond lengths. There are one shorter (2.43 Å) and two longer (2.77 Å) Bi–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one B3+ and one Bi3+ atom.