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Title: Materials Data on NiH3C5NO6 by Materials Project

Abstract

NiH3(CO2)3C2N crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ch3nc molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 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 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirdmore » H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-1220790
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; NiH3C5NO6; C-H-N-Ni-O
OSTI Identifier:
1752779
DOI:
https://doi.org/10.17188/1752779

Citation Formats

The Materials Project. Materials Data on NiH3C5NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752779.
The Materials Project. Materials Data on NiH3C5NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1752779
The Materials Project. 2020. "Materials Data on NiH3C5NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1752779. https://www.osti.gov/servlets/purl/1752779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752779,
title = {Materials Data on NiH3C5NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NiH3(CO2)3C2N crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ch3nc molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 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 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.},
doi = {10.17188/1752779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}