DOI: 10.17188/1722493
title: Materials Data on Fe4As4H4O19 by Materials Project

description: (Fe2As2H2O9)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Fe2As2H2O9 framework. In the Fe2As2H2O9 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 five AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Fe and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two 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 distorted water-like geometry to one Fe and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one As atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.