Materials Data on SrFeBP2(HO5)2 by Materials Project

Abstract

(SrFeBP2HO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules; two water molecules; and one SrFeBP2HO8 sheet oriented in the (1, 0, 0) direction. In the SrFeBP2HO8 sheet, Sr2+ is bonded in a 1-coordinate geometry to one O2- atom. The Sr–O bond length is 2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.80 Å) Fe–O bond length. B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.07 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 0.99–1.99 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom.