Materials Data on BaNa6Th(CO4)6 by Materials Project

doi:10.17188/1757937

Title: Materials Data on BaNa6Th(CO4)6 by Materials Project

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Abstract

Na6BaTh(CO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share faces with two equivalent ThO12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.95 Å) Ba–O bond lengths. Th is bonded to twelve O atoms to form ThO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.71 Å) Th–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Na, one Th, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, one Th, and one C atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one C atom.more »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1201530

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; BaNa6Th(CO4)6; Ba-C-Na-O-Th

OSTI Identifier:: 1757937

DOI:: https://doi.org/10.17188/1757937

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                    The Materials Project. Materials Data on BaNa6Th(CO4)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757937.

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                    The Materials Project. Materials Data on BaNa6Th(CO4)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757937

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                    The Materials Project. 2020.  
"Materials Data on BaNa6Th(CO4)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757937.  https://www.osti.gov/servlets/purl/1757937. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757937,

  title        = {Materials Data on BaNa6Th(CO4)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6BaTh(CO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share faces with two equivalent ThO12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.95 Å) Ba–O bond lengths. Th is bonded to twelve O atoms to form ThO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.53 Å) and six longer (2.71 Å) Th–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Na, one Th, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, one Th, and one C atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one C atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Ba atom.},

  doi          = {10.17188/1757937},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757937

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