Materials Data on Na7Th2H20C16O43 by Materials Project

doi:10.17188/1732705

Title: Materials Data on Na7Th2H20C16O43 by Materials Project

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Abstract

Na7Th2C16H20O43 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. Th is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.43–2.60 Å. There are eight 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. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1199412

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; Na7Th2H20C16O43; C-H-Na-O-Th

OSTI Identifier:: 1732705

DOI:: https://doi.org/10.17188/1732705

Citation Formats


                    The Materials Project. Materials Data on Na7Th2H20C16O43 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732705.

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                    The Materials Project. Materials Data on Na7Th2H20C16O43 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732705

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                    The Materials Project. 2019.  
"Materials Data on Na7Th2H20C16O43 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732705.  https://www.osti.gov/servlets/purl/1732705. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1732705,

  title        = {Materials Data on Na7Th2H20C16O43 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na7Th2C16H20O43 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. Th is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.43–2.60 Å. There are eight 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. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.25 Å. There are ten 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 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Th, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to two Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two equivalent H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Na, one Th, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one C atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one C atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Th, and one C atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom.},

  doi          = {10.17188/1732705},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1732705

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