DOI: 10.17188/1689840
title: Materials Data on K7Fe5O16 by Materials Project

description: K7Fe5O16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.72 Å) and two longer (3.02 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.75 Å) and two longer (3.30 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.10 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.63–3.36 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the sixth K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four FeO4 tetrahedra, and edges with two equivalent FeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.58–3.09 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four O atoms. There are one shorter (2.61 Å) and three longer (2.64 Å) K–O bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.64–1.73 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and edges with two equivalent KO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.66–1.94 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.64–1.67 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and corners with two equivalent FeO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.85 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and corners with four FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.89 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Fe atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Fe atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three K and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to one K and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Fe atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Fe atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three K and one Fe atom. In the ninth O site, O is bonded to three K and one Fe atom to form a mixture of distorted edge and corner-sharing OK3Fe tetrahedra. In the tenth O site, O is bonded to three K and one Fe atom to form distorted edge-sharing OK3Fe tetrahedra. In the eleventh O site, O is bonded to three K and one Fe atom to form a mixture of distorted edge and corner-sharing OK3Fe tetrahedra. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and two Fe atoms.