DOI: 10.17188/1744235
title: Materials Data on FeH8N3O13 by Materials Project

description: FeN3H8O13 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeN3H8O13 ribbons oriented in the (0, 1, 0) direction. Fe3+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth 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 distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one N5+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.