Materials Data on CoH14N5O9 by Materials Project

Abstract

CoNH5O6(NH3)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four nitric acid molecules, and two CoNH5O6 clusters. In each CoNH5O6 cluster, Co3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one N+0.20+ and one H1+ atom.