Materials Data on ThUH8(C2O5)4 by Materials Project

doi:10.17188/1685087

Title: Materials Data on ThUH8(C2O5)4 by Materials Project

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Abstract

UThH8(C2O5)4 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two UThH8(C2O5)4 sheets oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.47–2.56 Å. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.52–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 0.98 Å. In the second 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 six inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1217479

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; ThUH8(C2O5)4; C-H-O-Th-U

OSTI Identifier:: 1685087

DOI:: https://doi.org/10.17188/1685087

Citation Formats


                    The Materials Project. Materials Data on ThUH8(C2O5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685087.

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                    The Materials Project. Materials Data on ThUH8(C2O5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685087

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                    The Materials Project. 2020.  
"Materials Data on ThUH8(C2O5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685087.  https://www.osti.gov/servlets/purl/1685087. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1685087,

  title        = {Materials Data on ThUH8(C2O5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UThH8(C2O5)4 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two UThH8(C2O5)4 sheets oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.47–2.56 Å. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.52–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 0.98 Å. In the second 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.},

  doi          = {10.17188/1685087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1685087

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