DOI: 10.17188/1307393
title: Materials Data on Na4Fe6O13 by Materials Project

description: Na8Fe11O25FeO crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one iron(ii) oxide molecule and one Na8Fe11O25 framework. In the Na8Fe11O25 framework, there are eight inequivalent Na sites. In the first Na site, Na is bonded in a distorted single-bond geometry to one Fe and four O atoms. The Na–Fe bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 1.62–2.53 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to one Fe and four O atoms. The Na–Fe bond length is 1.96 Å. There are a spread of Na–O bond distances ranging from 1.67–2.81 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to one Fe and five O atoms. The Na–Fe bond length is 2.08 Å. There are a spread of Na–O bond distances ranging from 1.98–2.94 Å. In the fourth Na site, Na is bonded in a 2-coordinate geometry to one Fe and four O atoms. The Na–Fe bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.00–2.91 Å. In the fifth Na site, Na is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 1.97–2.89 Å. In the sixth Na site, Na is bonded in a 2-coordinate geometry to one Fe and four O atoms. The Na–Fe bond length is 2.11 Å. There are a spread of Na–O bond distances ranging from 1.97–2.93 Å. In the seventh Na site, Na is bonded in a 1-coordinate geometry to two Fe and four O atoms. There are one shorter (1.96 Å) and one longer (2.45 Å) Na–Fe bond lengths. There are a spread of Na–O bond distances ranging from 1.68–2.43 Å. In the eighth Na site, Na is bonded in a distorted single-bond geometry to one Fe and five O atoms. The Na–Fe bond length is 2.25 Å. There are a spread of Na–O bond distances ranging from 1.59–2.85 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.57 Å) and one longer (2.03 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 8-coordinate geometry to two Na and six O atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.57 Å. In the third Fe site, Fe is bonded in a 1-coordinate geometry to one Na and four O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.55 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.59–2.40 Å. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.70–1.86 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.35 Å) and one longer (2.33 Å) Fe–O bond length. In the seventh Fe site, Fe is bonded in a distorted square co-planar geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.59 Å. In the eighth Fe site, Fe is bonded in a 1-coordinate geometry to one Na and five O atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.46 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Na and five O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.59 Å. In the tenth Fe site, Fe is bonded in a 8-coordinate geometry to two Na and six O atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.60 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to one Na and four O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.49 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Fe atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Na, two Fe, and two O atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) O–O bond lengths. In the third O site, O is bonded in a 3-coordinate geometry to one Na, three Fe, and one O atom. The O–O bond length is 1.80 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Fe atoms. In the fifth O site, O is bonded in a 8-coordinate geometry to four Na, two Fe, and two O atoms. There are one shorter (1.97 Å) and one longer (2.06 Å) O–O bond lengths. In the sixth O site, O is bonded in a 3-coordinate geometry to three Fe and one O atom. In the seventh O site, O is bonded in a distorted linear geometry to two Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Fe atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to three Fe and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to four Na and two Fe atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Fe atoms. In the thirteenth O site, O is bonded in a linear geometry to two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na and two Fe atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Fe atoms. In the sixteenth O site, O is bonded in a 1-coordinate geometry to one Na atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four Na and one Fe atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Fe, and one O atom. In the nineteenth O site, O is bonded in a distorted linear geometry to two Fe and one O atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na and two Fe atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na and two Fe atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na and two Fe atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to two Fe and one O atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Fe atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Na and one Fe atom.