Materials Data on CaNiF4 by Materials Project

doi:10.17188/1319119

Title: Materials Data on CaNiF4 by Materials Project

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Abstract

CaNiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.36 Å) and three longer (2.37 Å) Ca–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Ni–F bond length. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fifth F1- site, F1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Feb 06 00:00:00 EST 2014

Other Number(s):: mvc-14355

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; CaNiF4; Ca-F-Ni

OSTI Identifier:: 1319119

DOI:: https://doi.org/10.17188/1319119

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                    The Materials Project. Materials Data on CaNiF4 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1319119.

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                    The Materials Project. Materials Data on CaNiF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319119

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                    The Materials Project. 2014.  
"Materials Data on CaNiF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319119.  https://www.osti.gov/servlets/purl/1319119. Pub date:Thu Feb 06 00:00:00 EST 2014

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@article{osti_1319119,

  title        = {Materials Data on CaNiF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.36 Å) and three longer (2.37 Å) Ca–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Ni–F bond length. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ni2+ atom.},

  doi          = {10.17188/1319119},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Feb 06 00:00:00 EST 2014},

  month        = {Thu Feb 06 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1319119

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