Materials Data on TlAsO6 by Materials Project

doi:10.17188/1745129

Title: Materials Data on TlAsO6 by Materials Project

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Abstract

TlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to onemore » Tl and one As atom.« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1208275

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; TlAsO6; As-O-Tl

OSTI Identifier:: 1745129

DOI:: https://doi.org/10.17188/1745129

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                    The Materials Project. Materials Data on TlAsO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745129.

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                    The Materials Project. Materials Data on TlAsO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745129

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                    The Materials Project. 2020.  
"Materials Data on TlAsO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745129.  https://www.osti.gov/servlets/purl/1745129. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1745129,

  title        = {Materials Data on TlAsO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the second O site, O is bonded in a single-bond geometry to one Tl atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Tl atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tl and one As atom.},

  doi          = {10.17188/1745129},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1745129

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