Materials Data on ErCuTe2ClO6 by Materials Project

doi:10.17188/1269042

Title: Materials Data on ErCuTe2ClO6 by Materials Project

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Abstract

ErCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Cl bond length is 2.79 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 are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.22 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-555884

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; ErCuTe2ClO6; Cl-Cu-Er-O-Te

OSTI Identifier:: 1269042

DOI:: https://doi.org/10.17188/1269042

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                    The Materials Project. Materials Data on ErCuTe2ClO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269042.

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                    The Materials Project. Materials Data on ErCuTe2ClO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269042

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                    The Materials Project. 2020.  
"Materials Data on ErCuTe2ClO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269042.  https://www.osti.gov/servlets/purl/1269042. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1269042,

  title        = {Materials Data on ErCuTe2ClO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Cl bond length is 2.79 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 are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.22 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.},

  doi          = {10.17188/1269042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269042

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