Materials Data on Th(BRu)4 by Materials Project

doi:10.17188/1677287

Title: Materials Data on Th(BRu)4 by Materials Project

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Abstract

Th(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent B3- atoms to form distorted ThB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent ThB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Th–B bond distances ranging from 3.02–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent ThB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one ThB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent ThB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Th4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.81 Å.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1203781

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; Th(BRu)4; B-Ru-Th

OSTI Identifier:: 1677287

DOI:: https://doi.org/10.17188/1677287

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                    The Materials Project. Materials Data on Th(BRu)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677287.

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                    The Materials Project. Materials Data on Th(BRu)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677287

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                    The Materials Project. 2020.  
"Materials Data on Th(BRu)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677287.  https://www.osti.gov/servlets/purl/1677287. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677287,

  title        = {Materials Data on Th(BRu)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent B3- atoms to form distorted ThB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent ThB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Th–B bond distances ranging from 3.02–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent ThB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one ThB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent ThB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Th4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.81 Å.},

  doi          = {10.17188/1677287},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1677287

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Materials Data on Th(BRu)2 by Materials Project

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Materials Data on U(BRu)4 by Materials Project

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U(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of U–B bond distances ranging from 2.96–3.22 Å. Ru2+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.14–2.26 Å. B3- is bonded in a 6-coordinate geometry to three equivalent U4+, five equivalent Ru2+, and one B3- atom. The B–B bond length is 1.75 Å.
Materials Data on Y(BRu)4 by Materials Project

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Y(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Y–B bond distances ranging from 2.97–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Y3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.80 Å.
Materials Data on La(BRu)4 by Materials Project

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La(RuB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.97 Å) and four longer (3.03 Å) La–B bond lengths. Ru+2.25+ is bonded in a 4-coordinate geometry to five equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.15–2.74 Å. B3- is bonded in a 5-coordinate geometry to two equivalent La3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
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