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Title: Materials Data on CdH8C4(BrN4)2 by Materials Project

Abstract

CdC4H8(N4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CdC4H8(N4Br)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Br1- atoms to form edge-sharing CdBr4N2 octahedra. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Br bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planarmore » geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are four 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. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.« less

Publication Date:
Other Number(s):
mp-1204632
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; CdH8C4(BrN4)2; Br-C-Cd-H-N
OSTI Identifier:
1728852
DOI:
https://doi.org/10.17188/1728852

Citation Formats

The Materials Project. Materials Data on CdH8C4(BrN4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728852.
The Materials Project. Materials Data on CdH8C4(BrN4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728852
The Materials Project. 2019. "Materials Data on CdH8C4(BrN4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728852. https://www.osti.gov/servlets/purl/1728852. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728852,
title = {Materials Data on CdH8C4(BrN4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdC4H8(N4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CdC4H8(N4Br)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Br1- atoms to form edge-sharing CdBr4N2 octahedra. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Br bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are four 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. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},
doi = {10.17188/1728852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}