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Title: Materials Data on CdB6H12(N2O5)2 by Materials Project

Abstract

CdB6H12(N2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four CdB6H12(N2O5)2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Cd–N bond lengths are 2.27 Å. There are two shorter (2.36 Å) and two longer (2.61 Å) Cd–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to one N3- and three O2- atoms to form corner-sharing BNO3 tetrahedra. The B–N bond length is 1.61 Å. There is one shorter (1.45 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one B3+ and three H1+ atoms. There is one shortermore » (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are six 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. 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 distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1195051
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CdB6H12(N2O5)2; B-Cd-H-N-O
OSTI Identifier:
1665734
DOI:
https://doi.org/10.17188/1665734

Citation Formats

The Materials Project. Materials Data on CdB6H12(N2O5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665734.
The Materials Project. Materials Data on CdB6H12(N2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1665734
The Materials Project. 2019. "Materials Data on CdB6H12(N2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1665734. https://www.osti.gov/servlets/purl/1665734. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665734,
title = {Materials Data on CdB6H12(N2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdB6H12(N2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four CdB6H12(N2O5)2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Cd–N bond lengths are 2.27 Å. There are two shorter (2.36 Å) and two longer (2.61 Å) Cd–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to one N3- and three O2- atoms to form corner-sharing BNO3 tetrahedra. The B–N bond length is 1.61 Å. There is one shorter (1.45 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are six 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. 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 distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms.},
doi = {10.17188/1665734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}