Materials Data on Pr2P3H5WO9 by Materials Project

doi:10.17188/1690520

Title: Materials Data on Pr2P3H5WO9 by Materials Project

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Abstract

Pr2WP3H5O9 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 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to one H+0.60+ and seven O2- atoms. The Pr–H bond length is 2.14 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.94 Å. W2+ is bonded in a distorted rectangular see-saw-like geometry to two H+0.60+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) W–H bond length. There are one shorter (2.30 Å) and one longer (2.34 Å) W–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.43 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.40 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212590

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; Pr2P3H5WO9; H-O-P-Pr-W

OSTI Identifier:: 1690520

DOI:: https://doi.org/10.17188/1690520

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                    The Materials Project. Materials Data on Pr2P3H5WO9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1690520.

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                    The Materials Project. Materials Data on Pr2P3H5WO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690520

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                    The Materials Project. 2019.  
"Materials Data on Pr2P3H5WO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690520.  https://www.osti.gov/servlets/purl/1690520. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1690520,

  title        = {Materials Data on Pr2P3H5WO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2WP3H5O9 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 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to one H+0.60+ and seven O2- atoms. The Pr–H bond length is 2.14 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.94 Å. W2+ is bonded in a distorted rectangular see-saw-like geometry to two H+0.60+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) W–H bond length. There are one shorter (2.30 Å) and one longer (2.34 Å) W–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.43 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a bent 150 degrees geometry to one Pr3+ and one W2+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one W2+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one P+2.33+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+, one W2+, and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one P+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one P+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+, one W2+, and one P+2.33+ atom.},

  doi          = {10.17188/1690520},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1690520

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