Materials Data on Na3ThB24 by Materials Project

doi:10.17188/1711476

Title: Materials Data on Na3ThB24 by Materials Project

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Abstract

Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1221215

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; Na3ThB24; B-Na-Th

OSTI Identifier:: 1711476

DOI:: https://doi.org/10.17188/1711476

Citation Formats


                    The Materials Project. Materials Data on Na3ThB24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711476.

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                    The Materials Project. Materials Data on Na3ThB24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711476

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                    The Materials Project. 2020.  
"Materials Data on Na3ThB24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711476.  https://www.osti.gov/servlets/purl/1711476. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1711476,

  title        = {Materials Data on Na3ThB24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.},

  doi          = {10.17188/1711476},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1711476

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