Materials Data on CoH16C4(NO)7 by Materials Project

Abstract

CoC4H16(N3O2)2NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoC4H16(N3O2)2 clusters. In each CoC4H16(N3O2)2 cluster, Co3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.94–1.97 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3- site, N3- 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 N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded to one Co3+, one C4+, and two H1+ atoms to form distorted corner-sharing NCoH2C tetrahedra. Both N–H bond lengths are 1.03 Å. There are sixteen 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 single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.