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Title: Materials Data on TmH16C4N11O13 by Materials Project

Abstract

TmC4H16(NO)10NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two TmC4H16(NO)10 clusters. In each TmC4H16(NO)10 cluster, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- 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+0.82- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- 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 fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and onemore » longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are ten inequivalent N+0.82- sites. In the first N+0.82- site, N+0.82- 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 second N+0.82- site, N+0.82- 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 N+0.82- site, N+0.82- 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 N+0.82- site, N+0.82- 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 fifth N+0.82- site, N+0.82- 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 sixth N+0.82- site, N+0.82- 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 seventh N+0.82- site, N+0.82- 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 eighth N+0.82- site, N+0.82- 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 ninth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+0.82- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom.« less

Publication Date:
Other Number(s):
mp-722318
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; TmH16C4N11O13; C-H-N-O-Tm
OSTI Identifier:
1287462
DOI:
10.17188/1287462

Citation Formats

The Materials Project. Materials Data on TmH16C4N11O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287462.
The Materials Project. Materials Data on TmH16C4N11O13 by Materials Project. United States. doi:10.17188/1287462.
The Materials Project. 2020. "Materials Data on TmH16C4N11O13 by Materials Project". United States. doi:10.17188/1287462. https://www.osti.gov/servlets/purl/1287462. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287462,
title = {Materials Data on TmH16C4N11O13 by Materials Project},
author = {The Materials Project},
abstractNote = {TmC4H16(NO)10NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two TmC4H16(NO)10 clusters. In each TmC4H16(NO)10 cluster, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- 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+0.82- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- 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 fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are ten inequivalent N+0.82- sites. In the first N+0.82- site, N+0.82- 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 second N+0.82- site, N+0.82- 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 N+0.82- site, N+0.82- 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 N+0.82- site, N+0.82- 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 fifth N+0.82- site, N+0.82- 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 sixth N+0.82- site, N+0.82- 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 seventh N+0.82- site, N+0.82- 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 eighth N+0.82- site, N+0.82- 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 ninth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+0.82- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom.},
doi = {10.17188/1287462},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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