Materials Data on MoH12N3O3F5 by Materials Project

Abstract

MoO3F4N3H12F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight MoO3F4 clusters and eight N3H12F clusters. In each MoO3F4 cluster, Mo6+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.97 Å. There are a spread of Mo–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one O2-, and one F1- atom. The O–O bond length is 1.45 Å. The O–F bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mo6+ atom. In each N3H12F cluster, there are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N+2.33- site, N+2.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.58 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one F1- atom. The H–F bond length is 1.68 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. F1- is bonded in a 2-coordinate geometry to three H1+ atoms.