Title: Materials Data on CsCoH18N6(ClO2)4 by Materials Project

Abstract

CsCoN6H18(O2Cl)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsCoN6H18(O2Cl)4 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a body-centered cubic geometry to six O2- and two Cl1- atoms. There are three shorter (3.40 Å) and three longer (3.51 Å) Cs–O bond lengths. There are one shorter (3.26 Å) and one longer (3.78 Å) Cs–Cl bond lengths. Co3+ is bonded to three N+0.33- and one O2- atom to form distorted CoN3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Co–N bond length. The Co–O bond length is 2.50 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengthsmore » are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the fifth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.06 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–N bond length is 1.05 Å. The H–Cl bond length is 2.07 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.04 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.03 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cs1+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O trigonal pyramid.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-705517

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

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

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; CsCoH18N6(ClO2)4; Cl-Co-Cs-H-N-O

OSTI Identifier:

1285981

DOI:

https://doi.org/10.17188/1285981