Materials Data on BPH4NO4F by Materials Project

Abstract

NH4BPO4F crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one BPO4F framework. In the BPO4F framework, B3+ is bonded to three equivalent O2- and one F1- atom to form BO3F tetrahedra that share corners with three equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. The B–F bond length is 1.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO3F tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one B3+ atom.