Materials Data on ErCu3Se2ClO8 by Materials Project

doi:10.17188/1268852

Title: Materials Data on ErCu3Se2ClO8 by Materials Project

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Abstract

ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-555517

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; ErCu3Se2ClO8; Cl-Cu-Er-O-Se

OSTI Identifier:: 1268852

DOI:: https://doi.org/10.17188/1268852

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                    The Materials Project. Materials Data on ErCu3Se2ClO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268852.

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                    The Materials Project. Materials Data on ErCu3Se2ClO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268852

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                    The Materials Project. 2020.  
"Materials Data on ErCu3Se2ClO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268852.  https://www.osti.gov/servlets/purl/1268852. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1268852,

  title        = {Materials Data on ErCu3Se2ClO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Er3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OErCu3 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.},

  doi          = {10.17188/1268852},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1268852

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