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Title: Materials Data on CaH16C4(NO)10 by Materials Project

Abstract

CaC4H16(NO)10 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaC4H16(NO)10 clusters. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.32 Å) and two longer (2.37 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+1.40- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- 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 second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+more » atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- 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+1.40- site, N+1.40- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one N+1.40- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721699
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; CaH16C4(NO)10; C-Ca-H-N-O
OSTI Identifier:
1287401
DOI:
10.17188/1287401

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaH16C4(NO)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287401.
Persson, Kristin, & Project, Materials. Materials Data on CaH16C4(NO)10 by Materials Project. United States. doi:10.17188/1287401.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaH16C4(NO)10 by Materials Project". United States. doi:10.17188/1287401. https://www.osti.gov/servlets/purl/1287401. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287401,
title = {Materials Data on CaH16C4(NO)10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaC4H16(NO)10 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaC4H16(NO)10 clusters. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.32 Å) and two longer (2.37 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+1.40- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- 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 second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the third N+1.40- site, N+1.40- 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 fourth N+1.40- site, N+1.40- 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+1.40- site, N+1.40- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one N+1.40- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom.},
doi = {10.17188/1287401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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