DOI: 10.17188/1665235
title: Materials Data on Mo4H12N2O15 by Materials Project

description: MoO3Mo2NH6O8MoNH4OH2OO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, two hydroxy(dioxo)molybdenum molecules, two water molecules, two Mo2NH6O8 clusters, and two MoNH4O clusters. In each Mo2NH6O8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.89–2.14 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.10 Å. N3- is bonded in a 2-coordinate geometry to four H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 0.64–1.68 Å. The N–O bond length is 1.96 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one H1+ and two O2- atoms. The H–H bond length is 0.99 Å. There is one shorter (0.93 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–O bond length is 1.06 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The H–O bond length is 1.15 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two O2- atoms. There is one shorter (1.72 Å) and one longer (1.81 Å) O–O bond length. 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 distorted single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ atoms. In each MoNH4O cluster, Mo6+ is bonded in a distorted single-bond geometry to one O2- atom. The Mo–O bond length is 1.47 Å. N3- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 1-coordinate geometry to one Mo6+ and one H1+ atom.