Materials Data on NiH2SeO5 by Materials Project

doi:10.17188/1315448

Title: Materials Data on NiH2SeO5 by Materials Project

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Abstract

NiH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to twomore » equivalent Ni2+ and one Se6+ atom.« less

Authors:: The Materials Project

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

Other Number(s):: mp-976868

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; NiH2SeO5; H-Ni-O-Se

OSTI Identifier:: 1315448

DOI:: https://doi.org/10.17188/1315448

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                    The Materials Project. Materials Data on NiH2SeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315448.

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                    The Materials Project. Materials Data on NiH2SeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315448

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                    The Materials Project. 2020.  
"Materials Data on NiH2SeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315448.  https://www.osti.gov/servlets/purl/1315448. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1315448,

  title        = {Materials Data on NiH2SeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one Se6+ atom.},

  doi          = {10.17188/1315448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

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DOI: https://doi.org/10.17188/1315448

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