Materials Data on UH14Cl3O7 by Materials Project

doi:10.17188/1663766

Title: Materials Data on UH14Cl3O7 by Materials Project

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Abstract

(UH14O7Cl2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one UH14O7Cl2 cluster. In the UH14O7Cl2 cluster, U3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 2.52–2.62 Å. There are one shorter (2.89 Å) and one longer (2.90 Å) U–Cl bond lengths. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203115

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; UH14Cl3O7; Cl-H-O-U

OSTI Identifier:: 1663766

DOI:: https://doi.org/10.17188/1663766

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                    The Materials Project. Materials Data on UH14Cl3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663766.

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                    The Materials Project. Materials Data on UH14Cl3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663766

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                    The Materials Project. 2019.  
"Materials Data on UH14Cl3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663766.  https://www.osti.gov/servlets/purl/1663766. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663766,

  title        = {Materials Data on UH14Cl3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(UH14O7Cl2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one UH14O7Cl2 cluster. In the UH14O7Cl2 cluster, U3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 2.52–2.62 Å. There are one shorter (2.89 Å) and one longer (2.90 Å) U–Cl bond lengths. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.},

  doi          = {10.17188/1663766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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