Materials Data on CoH9(NO)6 by Materials Project

Abstract

CoH9(NO)6 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CoH9(NO)6 clusters. Co3+ is bonded in an octahedral geometry to six N atoms. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N site, N is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N atom.