DOI: 10.17188/1681809
title: Materials Data on CaFe3P3H2O13 by Materials Project

description: CaFe3P3H2O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.76 Å. 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 distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.35 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.55 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 PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Fe+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Fe+2.33+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Fe+2.33+, and one P5+ atom.