Materials Data on PrMoClO4 by Materials Project

doi:10.17188/1719836

Title: Materials Data on PrMoClO4 by Materials Project

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Abstract

PrMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, 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 2.48–2.57 Å. There are two shorter (3.00 Å) and one longer (3.13 Å) Pr–Cl bond lengths. In the second Pr3+ site, 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 2.48–2.57 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1197647

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; PrMoClO4; Cl-Mo-O-Pr

OSTI Identifier:: 1719836

DOI:: https://doi.org/10.17188/1719836

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                    The Materials Project. Materials Data on PrMoClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719836.

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                    The Materials Project. Materials Data on PrMoClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719836

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                    The Materials Project. 2020.  
"Materials Data on PrMoClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719836.  https://www.osti.gov/servlets/purl/1719836. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1719836,

  title        = {Materials Data on PrMoClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, 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 2.48–2.57 Å. There are two shorter (3.00 Å) and one longer (3.13 Å) Pr–Cl bond lengths. In the second Pr3+ site, 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 2.48–2.57 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.},

  doi          = {10.17188/1719836},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1719836

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