Materials Data on Ba(ErTe2)2 by Materials Project

doi:10.17188/1192781

Title: Materials Data on Ba(ErTe2)2 by Materials Project

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Abstract

Ba(ErTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.74 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.13 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.11 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-17928

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; Ba(ErTe2)2; Ba-Er-Te

OSTI Identifier:: 1192781

DOI:: https://doi.org/10.17188/1192781

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                    The Materials Project. Materials Data on Ba(ErTe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192781.

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                    The Materials Project. Materials Data on Ba(ErTe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192781

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                    The Materials Project. 2020.  
"Materials Data on Ba(ErTe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192781.  https://www.osti.gov/servlets/purl/1192781. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1192781,

  title        = {Materials Data on Ba(ErTe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(ErTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.74 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.13 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.11 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Er3+ atoms.},

  doi          = {10.17188/1192781},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1192781

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