Materials Data on Ni(SO6)2 by Materials Project

doi:10.17188/1653133

Title: Materials Data on Ni(SO6)2 by Materials Project

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Abstract

NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.85 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104484

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(SO6)2; Ni-O-S

OSTI Identifier:: 1653133

DOI:: https://doi.org/10.17188/1653133

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                    The Materials Project. Materials Data on Ni(SO6)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1653133.

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                    The Materials Project. Materials Data on Ni(SO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653133

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                    The Materials Project. 2018.  
"Materials Data on Ni(SO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653133.  https://www.osti.gov/servlets/purl/1653133. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1653133,

  title        = {Materials Data on Ni(SO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.85 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.},

  doi          = {10.17188/1653133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1653133

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Materials Data on Ni(SO6)2 by Materials Project

Dataset The Materials Project

NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.63 Å) and two longer (2.15 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In themore »« less
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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
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NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.74–1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In themore »« less
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K2MgH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.81–3.29 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. There are two inequivalent Mg2+ sites.more »« less

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