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Title: Materials Data on TmH9C5(NO4)2 by Materials Project

Abstract

TmC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site,more » 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190222
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; TmH9C5(NO4)2; C-H-N-O-Tm
OSTI Identifier:
1685210
DOI:
https://doi.org/10.17188/1685210

Citation Formats

The Materials Project. Materials Data on TmH9C5(NO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685210.
The Materials Project. Materials Data on TmH9C5(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685210
The Materials Project. 2020. "Materials Data on TmH9C5(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685210. https://www.osti.gov/servlets/purl/1685210. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685210,
title = {Materials Data on TmH9C5(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TmC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom.},
doi = {10.17188/1685210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}