Materials Data on Cr3Te5Cl3O13 by Materials Project

doi:10.17188/1716956

Title: Materials Data on Cr3Te5Cl3O13 by Materials Project

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Abstract

Cr3Te5O13Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.98 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are one shorter (3.11 Å) and one longer (3.15 Å) Te–Cl bond lengths. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- andmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1205155

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; Cr3Te5Cl3O13; Cl-Cr-O-Te

OSTI Identifier:: 1716956

DOI:: https://doi.org/10.17188/1716956

Citation Formats


                    The Materials Project. Materials Data on Cr3Te5Cl3O13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716956.

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                    The Materials Project. Materials Data on Cr3Te5Cl3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716956

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                    The Materials Project. 2019.  
"Materials Data on Cr3Te5Cl3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716956.  https://www.osti.gov/servlets/purl/1716956. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1716956,

  title        = {Materials Data on Cr3Te5Cl3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3Te5O13Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.98 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are one shorter (3.11 Å) and one longer (3.15 Å) Te–Cl bond lengths. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.20 Å. The Te–Cl bond length is 2.60 Å. In the fourth 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 1.87–2.05 Å. The Te–Cl bond length is 2.89 Å. In the fifth 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 1.90–1.98 Å. The Te–Cl bond length is 2.95 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.},

  doi          = {10.17188/1716956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1716956

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