Materials Data on Th6CBr14 by Materials Project

doi:10.17188/1202294

Title: Materials Data on Th6CBr14 by Materials Project

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Abstract

Th6CBr14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to one C and five Br atoms to form a mixture of distorted edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.56 Å. There are a spread of Th–Br bond distances ranging from 2.91–3.32 Å. In the second Th site, Th is bonded to one C and five Br atoms to form a mixture of edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.64 Å. There are a spread of Th–Br bond distances ranging from 2.90–3.04 Å. C is bonded in an octahedral geometry to six Th atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Th atoms. In the fourth Br site, Br is bonded in an L-shaped geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-28168

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; Th6CBr14; Br-C-Th

OSTI Identifier:: 1202294

DOI:: https://doi.org/10.17188/1202294

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                    The Materials Project. Materials Data on Th6CBr14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202294.

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                    The Materials Project. Materials Data on Th6CBr14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202294

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                    The Materials Project. 2020.  
"Materials Data on Th6CBr14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202294.  https://www.osti.gov/servlets/purl/1202294. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202294,

  title        = {Materials Data on Th6CBr14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th6CBr14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to one C and five Br atoms to form a mixture of distorted edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.56 Å. There are a spread of Th–Br bond distances ranging from 2.91–3.32 Å. In the second Th site, Th is bonded to one C and five Br atoms to form a mixture of edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.64 Å. There are a spread of Th–Br bond distances ranging from 2.90–3.04 Å. C is bonded in an octahedral geometry to six Th atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Th atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms. In the fifth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Th atoms.},

  doi          = {10.17188/1202294},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202294

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