Materials Data on Pr4AsBrO8 by Materials Project

doi:10.17188/1722203

Title: Materials Data on Pr4AsBrO8 by Materials Project

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Abstract

Pr4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.34–2.63 Å. The Pr–Br bond length is 3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.35–2.59 Å. The Pr–Br bond length is 3.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201161

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; Pr4AsBrO8; As-Br-O-Pr

OSTI Identifier:: 1722203

DOI:: https://doi.org/10.17188/1722203

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                    The Materials Project. Materials Data on Pr4AsBrO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722203.

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                    The Materials Project. Materials Data on Pr4AsBrO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722203

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                    The Materials Project. 2020.  
"Materials Data on Pr4AsBrO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722203.  https://www.osti.gov/servlets/purl/1722203. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1722203,

  title        = {Materials Data on Pr4AsBrO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.34–2.63 Å. The Pr–Br bond length is 3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.35–2.59 Å. The Pr–Br bond length is 3.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.},

  doi          = {10.17188/1722203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722203

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