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Title: Materials Data on NiH6(CO3)2 by Materials Project

Abstract

Ni3H14(C3O8)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Ni3H14(C3O8)2 sheet oriented in the (-1, 0, 2) direction. In the Ni3H14(C3O8)2 sheet, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the second Ni2+ site, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.41 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Theremore » are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight 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 distorted water-like geometry to one Ni2+ and two H1+ atoms. 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 distorted bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ni2+, one C2+, and one H1+ atom to form corner-sharing ONi2HC tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1195478
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; NiH6(CO3)2; C-H-Ni-O
OSTI Identifier:
1672740
DOI:
10.17188/1672740

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NiH6(CO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672740.
Persson, Kristin, & Project, Materials. Materials Data on NiH6(CO3)2 by Materials Project. United States. doi:10.17188/1672740.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on NiH6(CO3)2 by Materials Project". United States. doi:10.17188/1672740. https://www.osti.gov/servlets/purl/1672740. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672740,
title = {Materials Data on NiH6(CO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ni3H14(C3O8)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Ni3H14(C3O8)2 sheet oriented in the (-1, 0, 2) direction. In the Ni3H14(C3O8)2 sheet, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the second Ni2+ site, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.41 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight 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 distorted water-like geometry to one Ni2+ and two H1+ atoms. 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 distorted bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ni2+, one C2+, and one H1+ atom to form corner-sharing ONi2HC tetrahedra.},
doi = {10.17188/1672740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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