Materials Data on Al2TeSO9 by Materials Project

doi:10.17188/1675819

Title: Materials Data on Al2TeSO9 by Materials Project

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Abstract

Al2TeSO9 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Al2TeSO9 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1194492

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; Al2TeSO9; Al-O-S-Te

OSTI Identifier:: 1675819

DOI:: https://doi.org/10.17188/1675819

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                    The Materials Project. Materials Data on Al2TeSO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675819.

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                    The Materials Project. Materials Data on Al2TeSO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675819

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                    The Materials Project. 2020.  
"Materials Data on Al2TeSO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675819.  https://www.osti.gov/servlets/purl/1675819. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1675819,

  title        = {Materials Data on Al2TeSO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2TeSO9 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Al2TeSO9 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one S6+ atom.},

  doi          = {10.17188/1675819},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675819

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