Materials Data on Ti3H3Au by Materials Project

doi:10.17188/1689139

Title: Materials Data on Ti3H3Au by Materials Project

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Abstract

Ti3AuH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Au and four equivalent H atoms. All Ti–Au bond lengths are 2.96 Å. All Ti–H bond lengths are 1.87 Å. Au is bonded to twelve equivalent Ti atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent HTi4 tetrahedra, edges with six equivalent AuTi12 cuboctahedra, faces with eight equivalent AuTi12 cuboctahedra, and faces with twelve equivalent HTi4 tetrahedra. H is bonded to four equivalent Ti atoms to form distorted HTi4 tetrahedra that share corners with four equivalent AuTi12 cuboctahedra, corners with eight equivalent HTi4 tetrahedra, edges with two equivalent HTi4 tetrahedra, and faces with four equivalent AuTi12 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1104290

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; Ti3H3Au; Au-H-Ti

OSTI Identifier:: 1689139

DOI:: https://doi.org/10.17188/1689139

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                    The Materials Project. Materials Data on Ti3H3Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689139.

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                    The Materials Project. Materials Data on Ti3H3Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1689139

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                    The Materials Project. 2020.  
"Materials Data on Ti3H3Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1689139.  https://www.osti.gov/servlets/purl/1689139. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1689139,

  title        = {Materials Data on Ti3H3Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3AuH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Au and four equivalent H atoms. All Ti–Au bond lengths are 2.96 Å. All Ti–H bond lengths are 1.87 Å. Au is bonded to twelve equivalent Ti atoms to form AuTi12 cuboctahedra that share corners with twelve equivalent HTi4 tetrahedra, edges with six equivalent AuTi12 cuboctahedra, faces with eight equivalent AuTi12 cuboctahedra, and faces with twelve equivalent HTi4 tetrahedra. H is bonded to four equivalent Ti atoms to form distorted HTi4 tetrahedra that share corners with four equivalent AuTi12 cuboctahedra, corners with eight equivalent HTi4 tetrahedra, edges with two equivalent HTi4 tetrahedra, and faces with four equivalent AuTi12 cuboctahedra.},

  doi          = {10.17188/1689139},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1689139

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