Materials Data on Ba3ThSe7 by Materials Project

doi:10.17188/1752511

Title: Materials Data on Ba3ThSe7 by Materials Project

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Abstract

Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1095255

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; Ba3ThSe7; Ba-Se-Th

OSTI Identifier:: 1752511

DOI:: https://doi.org/10.17188/1752511

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                    The Materials Project. Materials Data on Ba3ThSe7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752511.

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                    The Materials Project. Materials Data on Ba3ThSe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752511

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                    The Materials Project. 2020.  
"Materials Data on Ba3ThSe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752511.  https://www.osti.gov/servlets/purl/1752511. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1752511,

  title        = {Materials Data on Ba3ThSe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43- site, Se+1.43- is bonded to three Ba2+ and two equivalent Th4+ atoms to form distorted SeBa3Th2 square pyramids that share corners with two equivalent SeBa3Th2 square pyramids and edges with six equivalent SeBa4Th trigonal bipyramids.},

  doi          = {10.17188/1752511},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752511

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