Materials Data on FeBN3O3F4 by Materials Project

Abstract

FeBN3O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeBN3O3F4 clusters. Fe2+ is bonded to three N+1.67+ and one F1- atom to form FeN3F tetrahedra that share a cornercorner with one BF4 tetrahedra. There is two shorter (1.67 Å) and one longer (1.68 Å) Fe–N bond length. The Fe–F bond length is 2.01 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share a cornercorner with one FeN3F tetrahedra. There are a spread of B–F bond distances ranging from 1.38–1.51 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. In the third N+1.67+ site, N+1.67+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one B3+ 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 single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.