Materials Data on Ni19Se20 by Materials Project

doi:10.17188/1284104

Title: Materials Data on Ni19Se20 by Materials Project

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Abstract

Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-685124

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; Ni19Se20; Ni-Se

OSTI Identifier:: 1284104

DOI:: https://doi.org/10.17188/1284104

Citation Formats


                    The Materials Project. Materials Data on Ni19Se20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284104.

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                    The Materials Project. Materials Data on Ni19Se20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284104

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                    The Materials Project. 2020.  
"Materials Data on Ni19Se20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284104.  https://www.osti.gov/servlets/purl/1284104. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284104,

  title        = {Materials Data on Ni19Se20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.58 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.42–2.57 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–Se bond distances ranging from 2.48–2.53 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–Se bond distances ranging from 2.46–2.56 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.57 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.47–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.},

  doi          = {10.17188/1284104},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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