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Title: Materials Data on NaNi4H9(CO5)3 by Materials Project

Abstract

Na(H2O)3Ni4H3(CO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of one Na(H2O)3 ribbon oriented in the (0, 0, 1) direction and one Ni4H3(CO4)3 framework. In the Na(H2O)3 ribbon, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Ni4H3(CO4)3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 2.03–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6more » octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.06 Å) and three longer (2.12 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-764390
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; NaNi4H9(CO5)3; C-H-Na-Ni-O
OSTI Identifier:
1294832
DOI:
https://doi.org/10.17188/1294832

Citation Formats

The Materials Project. Materials Data on NaNi4H9(CO5)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1294832.
The Materials Project. Materials Data on NaNi4H9(CO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1294832
The Materials Project. 2017. "Materials Data on NaNi4H9(CO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1294832. https://www.osti.gov/servlets/purl/1294832. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1294832,
title = {Materials Data on NaNi4H9(CO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(H2O)3Ni4H3(CO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of one Na(H2O)3 ribbon oriented in the (0, 0, 1) direction and one Ni4H3(CO4)3 framework. In the Na(H2O)3 ribbon, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Ni4H3(CO4)3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 2.03–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.06 Å) and three longer (2.12 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one C4+ atom.},
doi = {10.17188/1294832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}