Materials Data on YFeCl2O3 by Materials Project

doi:10.17188/1733210

Title: Materials Data on YFeCl2O3 by Materials Project

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Abstract

YFeO3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O and two Cl atoms. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are one shorter (3.02 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Femore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1104229

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; YFeCl2O3; Cl-Fe-O-Y

OSTI Identifier:: 1733210

DOI:: https://doi.org/10.17188/1733210

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                    The Materials Project. Materials Data on YFeCl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733210.

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                    The Materials Project. Materials Data on YFeCl2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733210

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                    The Materials Project. 2020.  
"Materials Data on YFeCl2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733210.  https://www.osti.gov/servlets/purl/1733210. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1733210,

  title        = {Materials Data on YFeCl2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YFeO3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O and two Cl atoms. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are one shorter (3.02 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms.},

  doi          = {10.17188/1733210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733210

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