Materials Data on Fe2Te4H3ClO12 by Materials Project

doi:10.17188/1288118

Title: Materials Data on Fe2Te4H3ClO12 by Materials Project

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Abstract

H3Fe2(TeO3)4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.92 Å) and two longer (1.96 Å) Te–O bond length. The Te–Cl bond length is 3.14 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.95 Å. The Te–Cl bond length is 3.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-743878

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; Fe2Te4H3ClO12; Cl-Fe-H-O-Te

OSTI Identifier:: 1288118

DOI:: https://doi.org/10.17188/1288118

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                    The Materials Project. Materials Data on Fe2Te4H3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288118.

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                    The Materials Project. Materials Data on Fe2Te4H3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288118

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                    The Materials Project. 2020.  
"Materials Data on Fe2Te4H3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288118.  https://www.osti.gov/servlets/purl/1288118. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1288118,

  title        = {Materials Data on Fe2Te4H3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H3Fe2(TeO3)4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.92 Å) and two longer (1.96 Å) Te–O bond length. The Te–Cl bond length is 3.14 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.95 Å. The Te–Cl bond length is 3.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Te4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms.},

  doi          = {10.17188/1288118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288118

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