Materials Data on FeP3(H2O3)3 by Materials Project

Abstract

Fe(HPO3H)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.80 Å) H–O bond length. In the sixth H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.91 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom.