Materials Data on Th(TiH3)2 by Materials Project

doi:10.17188/1200209

Title: Materials Data on Th(TiH3)2 by Materials Project

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Abstract

ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-24725

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(TiH3)2; H-Th-Ti

OSTI Identifier:: 1200209

DOI:: https://doi.org/10.17188/1200209

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                    The Materials Project. Materials Data on Th(TiH3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200209.

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                    The Materials Project. Materials Data on Th(TiH3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200209

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                    The Materials Project. 2020.  
"Materials Data on Th(TiH3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200209.  https://www.osti.gov/servlets/purl/1200209. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1200209,

  title        = {Materials Data on Th(TiH3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.},

  doi          = {10.17188/1200209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200209

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