Materials Data on Pr2TeO6 by Materials Project

doi:10.17188/1748835

Title: Materials Data on Pr2TeO6 by Materials Project

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Abstract

Pr2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent PrO7 hexagonal pyramids and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Te6+ atom. In the third O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1209377

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; Pr2TeO6; O-Pr-Te

OSTI Identifier:: 1748835

DOI:: https://doi.org/10.17188/1748835

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                    The Materials Project. Materials Data on Pr2TeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748835.

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                    The Materials Project. Materials Data on Pr2TeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748835

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                    The Materials Project. 2020.  
"Materials Data on Pr2TeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748835.  https://www.osti.gov/servlets/purl/1748835. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748835,

  title        = {Materials Data on Pr2TeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent PrO7 hexagonal pyramids and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Pr3+ and one Te6+ atom to form distorted corner-sharing OPr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom.},

  doi          = {10.17188/1748835},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748835

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