Materials Data on MgNiF5 by Materials Project

doi:10.17188/1320476

Title: Materials Data on MgNiF5 by Materials Project

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Abstract

MgNiF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgNiF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.37 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.38 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.61 Å) and two longer (1.96 Å) Ni–F bond length. In the second Ni3+ site, Ni3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 2.01–2.10 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mvc-3192

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; MgNiF5; F-Mg-Ni

OSTI Identifier:: 1320476

DOI:: https://doi.org/10.17188/1320476

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                    The Materials Project. Materials Data on MgNiF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320476.

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                    The Materials Project. Materials Data on MgNiF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320476

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                    The Materials Project. 2020.  
"Materials Data on MgNiF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320476.  https://www.osti.gov/servlets/purl/1320476. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1320476,

  title        = {Materials Data on MgNiF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgNiF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgNiF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.37 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.46–2.38 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.61 Å) and two longer (1.96 Å) Ni–F bond length. In the second Ni3+ site, Ni3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 2.01–2.10 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Ni3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Ni3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Mg2+ and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom.},

  doi          = {10.17188/1320476},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320476

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