Materials Data on TlPO4 by Materials Project

doi:10.17188/1189712

Title: Materials Data on TlPO4 by Materials Project

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Abstract

TlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are two shorter (2.17 Å) and four longer (2.36 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-13676

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; TlPO4; O-P-Tl

OSTI Identifier:: 1189712

DOI:: https://doi.org/10.17188/1189712

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                    The Materials Project. Materials Data on TlPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189712.

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                    The Materials Project. Materials Data on TlPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189712

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                    The Materials Project. 2020.  
"Materials Data on TlPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189712.  https://www.osti.gov/servlets/purl/1189712. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189712,

  title        = {Materials Data on TlPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are two shorter (2.17 Å) and four longer (2.36 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl3+ and one P5+ atom.},

  doi          = {10.17188/1189712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189712

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