Title: Materials Data on Co2H31S2N9O11 by Materials Project

Abstract

Co2N9H27O(H2O)2(SO4)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two sulfuric acid molecules, two water molecules, and one Co2N9H27O cluster. In the Co2N9H27O cluster, there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five N+1.22- and one O2- atom to form edge-sharing CoN5O octahedra. There are a spread of Co–N bond distances ranging from 2.06–2.15 Å. The Co–O bond length is 1.96 Å. In the second Co3+ site, Co3+ is bonded to five N+1.22- and one O2- atom to form edge-sharing CoN5O octahedra. There are a spread of Co–N bond distances ranging from 1.96–2.00 Å. The Co–O bond length is 1.97 Å. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+more » and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the seventh N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the eighth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the ninth N+1.22- site, N+1.22- is bonded in a distorted water-like geometry to two Co3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two Co3+ and one H1+ atom.« less

Publication Date:

2019-01-12

Other Number(s):

mp-1227779

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Co-H-N-O-S; Co2H31S2N9O11; crystal structure

OSTI Identifier:

1719665

DOI:

https://doi.org/10.17188/1719665