Materials Data on Te4S5O23 by Materials Project

doi:10.17188/1695873

Title: Materials Data on Te4S5O23 by Materials Project

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Abstract

Te4S5O23 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two TeO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.44 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. There are three inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195531

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; Te4S5O23; O-S-Te

OSTI Identifier:: 1695873

DOI:: https://doi.org/10.17188/1695873

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                    The Materials Project. Materials Data on Te4S5O23 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695873.

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                    The Materials Project. Materials Data on Te4S5O23 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695873

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                    The Materials Project. 2019.  
"Materials Data on Te4S5O23 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695873.  https://www.osti.gov/servlets/purl/1695873. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1695873,

  title        = {Materials Data on Te4S5O23 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Te4S5O23 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two TeO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.44 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. There are three inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ and one S+4.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ and one S+4.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ and one S+4.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom.},

  doi          = {10.17188/1695873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695873

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