Materials Data on Sr2Fe2H2OF10 by Materials Project

doi:10.17188/1288417

Title: Materials Data on Sr2Fe2H2OF10 by Materials Project

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Abstract

Sr2Fe2H2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.58 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–F bond distances ranging from 1.94–2.04 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-745166

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; Sr2Fe2H2OF10; F-Fe-H-O-Sr

OSTI Identifier:: 1288417

DOI:: https://doi.org/10.17188/1288417

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                    The Materials Project. Materials Data on Sr2Fe2H2OF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288417.

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                    The Materials Project. Materials Data on Sr2Fe2H2OF10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288417

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                    The Materials Project. 2020.  
"Materials Data on Sr2Fe2H2OF10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288417.  https://www.osti.gov/servlets/purl/1288417. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1288417,

  title        = {Materials Data on Sr2Fe2H2OF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2Fe2H2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.58 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–F bond distances ranging from 1.94–2.04 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+, one Fe3+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom.},

  doi          = {10.17188/1288417},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288417

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