Materials Data on BiB2O4F by Materials Project
BiB2O4F crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. The B–F bond length is 1.46 Å. Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.93 Å. There are one shorter (2.84 Å) and one longer (3.03 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. F1- is bonded in a single-bond geometry to one B3+ and two equivalent Bi3+ atoms.