Materials Data on Pr3(ReO5)2 by Materials Project

doi:10.17188/1753849

Title: Materials Data on Pr3(ReO5)2 by Materials Project

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Abstract

Pr3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Re+5.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Pr3+ and one Re+5.50+ atom. In the fourth O2- site, O2- is bonded to three Pr3+ and one Re+5.50+ atom to form a mixture of edge and corner-sharing OPr3Re tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1209366

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; Pr3(ReO5)2; O-Pr-Re

OSTI Identifier:: 1753849

DOI:: https://doi.org/10.17188/1753849

Citation Formats


                    The Materials Project. Materials Data on Pr3(ReO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753849.

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                    The Materials Project. Materials Data on Pr3(ReO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753849

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                    The Materials Project. 2020.  
"Materials Data on Pr3(ReO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753849.  https://www.osti.gov/servlets/purl/1753849. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1753849,

  title        = {Materials Data on Pr3(ReO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. Re+5.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Re+5.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Re+5.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Pr3+ and one Re+5.50+ atom. In the fourth O2- site, O2- is bonded to three Pr3+ and one Re+5.50+ atom to form a mixture of edge and corner-sharing OPr3Re tetrahedra.},

  doi          = {10.17188/1753849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753849

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