Materials Data on Ni(H2Cl)2 by Materials Project

doi:10.17188/1684388

Title: Materials Data on Ni(H2Cl)2 by Materials Project

Dataset
Other Related Research

Abstract

Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1210104

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; Ni(H2Cl)2; Cl-H-Ni

OSTI Identifier:: 1684388

DOI:: https://doi.org/10.17188/1684388

Citation Formats


                    The Materials Project. Materials Data on Ni(H2Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684388.

Copy to clipboard


                    The Materials Project. Materials Data on Ni(H2Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684388

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ni(H2Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684388.  https://www.osti.gov/servlets/purl/1684388. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1684388,

  title        = {Materials Data on Ni(H2Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.},

  doi          = {10.17188/1684388},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1684388

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ni(WO4)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni(RhSe2)2 by Materials Project

Dataset The Materials Project

Ni(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Se bond distances ranging from 2.48–2.61 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on Ni(HO)2 (SG:164) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ni(C2N3)2 by Materials Project

Dataset The Materials Project

Ni(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.02 Å) and two longer (2.19 Å) Ni–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bentmore »« less
Materials Data on Ni(PO3)2 by Materials Project

Dataset The Materials Project

Ni(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10more »« less

Similar Records