DOI: 10.17188/1689337
title: Materials Data on Fe3P4H8NO12 by Materials Project

description: Fe3P4(HO3)4NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Fe3P4(HO3)4 framework. In the Fe3P4(HO3)4 framework, there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.28 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.41 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The P–H bond length is 1.40 Å. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.54 Å. In the third P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The P–H bond length is 1.40 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P3+ site, P3+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.33+ and one P3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P3+ atom.