Materials Data on ZnFeH4O2F5 by Materials Project

doi:10.17188/1293338

Title: Materials Data on ZnFeH4O2F5 by Materials Project

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Abstract

ZnFeF5(H2O)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. Zn2+ is bonded to two O2- and four F1- atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are one shorter (2.04 Å) and one longer (2.05 Å) Zn–O bond lengths. There are two shorter (2.11 Å) and two longer (2.12 Å) Zn–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-763244

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; ZnFeH4O2F5; F-Fe-H-O-Zn

OSTI Identifier:: 1293338

DOI:: https://doi.org/10.17188/1293338

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                    The Materials Project. Materials Data on ZnFeH4O2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1293338.

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                    The Materials Project. Materials Data on ZnFeH4O2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1293338

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                    The Materials Project. 2020.  
"Materials Data on ZnFeH4O2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1293338.  https://www.osti.gov/servlets/purl/1293338. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1293338,

  title        = {Materials Data on ZnFeH4O2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnFeF5(H2O)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. Zn2+ is bonded to two O2- and four F1- atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are one shorter (2.04 Å) and one longer (2.05 Å) Zn–O bond lengths. There are two shorter (2.11 Å) and two longer (2.12 Å) Zn–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.},

  doi          = {10.17188/1293338},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1293338

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