Materials Data on Pr2Ta2Cl2O7 by Materials Project

doi:10.17188/1270990

Title: Materials Data on Pr2Ta2Cl2O7 by Materials Project

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Abstract

Pr2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are one shorter (2.89 Å) and two longer (2.92 Å) Pr–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-559702

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; Pr2Ta2Cl2O7; Cl-O-Pr-Ta

OSTI Identifier:: 1270990

DOI:: https://doi.org/10.17188/1270990

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                    The Materials Project. Materials Data on Pr2Ta2Cl2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270990.

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                    The Materials Project. Materials Data on Pr2Ta2Cl2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270990

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                    The Materials Project. 2020.  
"Materials Data on Pr2Ta2Cl2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270990.  https://www.osti.gov/servlets/purl/1270990. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1270990,

  title        = {Materials Data on Pr2Ta2Cl2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are one shorter (2.89 Å) and two longer (2.92 Å) Pr–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.},

  doi          = {10.17188/1270990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270990

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