Materials Data on Hf(TeSe3)2 by Materials Project

doi:10.17188/1652057

Title: Materials Data on Hf(TeSe3)2 by Materials Project

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Abstract

Hf(TeSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Hf–Se bond distances ranging from 2.65–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hf4+ and one Te4+ atom. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom.

Authors:: The Materials Project

Publication Date:: 2018-05-13

Other Number(s):: mp-1097002

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; Hf(TeSe3)2; Hf-Se-Te

OSTI Identifier:: 1652057

DOI:: https://doi.org/10.17188/1652057

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                    The Materials Project. Materials Data on Hf(TeSe3)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1652057.

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                    The Materials Project. Materials Data on Hf(TeSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652057

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                    The Materials Project. 2018.  
"Materials Data on Hf(TeSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652057.  https://www.osti.gov/servlets/purl/1652057. Pub date:Sun May 13 00:00:00 EDT 2018

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@article{osti_1652057,

  title        = {Materials Data on Hf(TeSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf(TeSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Hf–Se bond distances ranging from 2.65–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hf4+ and one Te4+ atom. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Te4+ atom. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Te4+ atom.},

  doi          = {10.17188/1652057},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652057

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