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Title: Materials Data on NpCrH8C2(NO2)4 by Materials Project

Abstract

NpCrC2H8(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NpCrC2H8(NO2)4 ribbons oriented in the (1, 0, 0) direction. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.43 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- 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 N3- 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+more » and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the second N3- site, N3- 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 N3- site, N3- 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 fourth N3- site, N3- 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 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205162
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; NpCrH8C2(NO2)4; C-Cr-H-N-Np-O
OSTI Identifier:
1704941
DOI:
https://doi.org/10.17188/1704941

Citation Formats

The Materials Project. Materials Data on NpCrH8C2(NO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704941.
The Materials Project. Materials Data on NpCrH8C2(NO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1704941
The Materials Project. 2020. "Materials Data on NpCrH8C2(NO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1704941. https://www.osti.gov/servlets/purl/1704941. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1704941,
title = {Materials Data on NpCrH8C2(NO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NpCrC2H8(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NpCrC2H8(NO2)4 ribbons oriented in the (1, 0, 0) direction. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.43 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- 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 N3- 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. There are four inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, N3- 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 N3- site, N3- 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 fourth N3- site, N3- 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 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C4+ atom.},
doi = {10.17188/1704941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}