Materials Data on PrH2C2Cl2O9 by Materials Project

doi:10.17188/1718551

Title: Materials Data on PrH2C2Cl2O9 by Materials Project

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Abstract

(PrC2H2O9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one PrC2H2O9Cl framework. In the PrC2H2O9Cl framework, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Pr and one Cl atom. Themore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1200964

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-H-O-Pr; crystal structure; PrH2C2Cl2O9

OSTI Identifier:: 1718551

DOI:: https://doi.org/10.17188/1718551

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                    Materials Data on PrH2C2Cl2O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718551.

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                    Materials Data on PrH2C2Cl2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718551

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                    2019.  
"Materials Data on PrH2C2Cl2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718551.  https://www.osti.gov/servlets/purl/1718551. Pub date:Fri Jan 11 19:00:00 EST 2019

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@article{osti_1718551,

  title        = {Materials Data on PrH2C2Cl2O9 by Materials Project},

  
  abstractNote = {(PrC2H2O9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one PrC2H2O9Cl framework. In the PrC2H2O9Cl framework, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Pr and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted water-like geometry to one Pr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the ninth O site, O is bonded in a single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.},

  doi          = {10.17188/1718551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718551

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