Title: Materials Data on AlZnB5H20C5(NO2)5 by Materials Project

Abstract

Al(BO2)5ZnH20(CN)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ZnH20(CN)5 clusters and one Al(BO2)5 framework. In one of the ZnH20(CN)5 clusters, Zn2+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 2.09–2.20 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a distorted 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 third C1- site, C1- is bonded in a distorted 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 C1- site, C1- is bonded in a distorted 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 themore » fifth C1- site, C1- is bonded in a distorted 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. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.03 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In one of the ZnH20(CN)5 clusters, Zn2+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 2.07–2.22 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted 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 second C1- site, C1- is bonded in a distorted 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 third C1- site, C1- is bonded in a distorted 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 C1- site, C1- is bonded in a distorted 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 fifth C1- site, C1- is bonded in a distorted 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. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Zn2+, one C1-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Al(BO2)5 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1195233

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; AlZnB5H20C5(NO2)5; Al-B-C-H-N-O-Zn

OSTI Identifier:

1688061

DOI:

https://doi.org/10.17188/1688061