Materials Data on CaThBr6 by Materials Project

doi:10.17188/1203064

Title: Materials Data on CaThBr6 by Materials Project

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Abstract

CaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two CaThBr6 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.85–3.19 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Th4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-29015

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; CaThBr6; Br-Ca-Th

OSTI Identifier:: 1203064

DOI:: https://doi.org/10.17188/1203064

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                    The Materials Project. Materials Data on CaThBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203064.

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                    The Materials Project. Materials Data on CaThBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203064

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                    The Materials Project. 2020.  
"Materials Data on CaThBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203064.  https://www.osti.gov/servlets/purl/1203064. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1203064,

  title        = {Materials Data on CaThBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two CaThBr6 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.85–3.19 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Th4+ atom.},

  doi          = {10.17188/1203064},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203064

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