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Title: Materials Data on CaH16C4(N7O2)2 by Materials Project

Abstract

CaC4H16(N7O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CaC4H16(N7O2)2 clusters. Ca2+ is bonded in an octahedral geometry to two equivalent N+1.86- and four O2- atoms. Both Ca–N bond lengths are 2.45 Å. There are two shorter (2.33 Å) and two longer (2.38 Å) Ca–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to two N+1.86- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a distorted bent 150more » degrees geometry to one Ca2+ and one N+1.86- atom. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214267
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; CaH16C4(N7O2)2; C-Ca-H-N-O
OSTI Identifier:
1710107
DOI:
https://doi.org/10.17188/1710107

Citation Formats

The Materials Project. Materials Data on CaH16C4(N7O2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710107.
The Materials Project. Materials Data on CaH16C4(N7O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710107
The Materials Project. 2019. "Materials Data on CaH16C4(N7O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710107. https://www.osti.gov/servlets/purl/1710107. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710107,
title = {Materials Data on CaH16C4(N7O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaC4H16(N7O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CaC4H16(N7O2)2 clusters. Ca2+ is bonded in an octahedral geometry to two equivalent N+1.86- and four O2- atoms. Both Ca–N bond lengths are 2.45 Å. There are two shorter (2.33 Å) and two longer (2.38 Å) Ca–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are seven inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to two N+1.86- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one N+1.86- atom. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom.},
doi = {10.17188/1710107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}