Materials Data on Ca2CuTe4(ClO5)2 by Materials Project

doi:10.17188/1270442

Title: Materials Data on Ca2CuTe4(ClO5)2 by Materials Project

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Abstract

Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.58 Å. The Te–Cl bond length is 3.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Te–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-558663

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; Ca2CuTe4(ClO5)2; Ca-Cl-Cu-O-Te

OSTI Identifier:: 1270442

DOI:: https://doi.org/10.17188/1270442

Citation Formats


                    The Materials Project. Materials Data on Ca2CuTe4(ClO5)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1270442.

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                    The Materials Project. Materials Data on Ca2CuTe4(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270442

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                    The Materials Project. 2017.  
"Materials Data on Ca2CuTe4(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270442.  https://www.osti.gov/servlets/purl/1270442. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1270442,

  title        = {Materials Data on Ca2CuTe4(ClO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.58 Å. The Te–Cl bond length is 3.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Te–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and three Te4+ atoms.},

  doi          = {10.17188/1270442},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1270442

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