DOI: 10.17188/1695990
title: Materials Data on Fe4As3O23 by Materials Project

description: (Fe4As3O16)2(O2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one oxygen molecule, one trioxidane molecule, two water molecules, and one Fe4As3O16 framework. In the Fe4As3O16 framework, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.