Materials Data on Ti3MoAs4 by Materials Project

doi:10.17188/1655711

Title: Materials Data on Ti3MoAs4 by Materials Project

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Abstract

Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent As3- atoms to form a mixture of edge, face, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–As bond lengths are 2.58 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with six equivalent TiAs6 octahedra, corners with six equivalent MoAs6 octahedra, edges with six equivalent TiAs6 octahedra, a faceface with one TiAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–As bond lengths. Mo2+ is bonded to six equivalent As3- atoms to form MoAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent MoAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mo–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Ti+3.33+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1217100

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; Ti3MoAs4; As-Mo-Ti

OSTI Identifier:: 1655711

DOI:: https://doi.org/10.17188/1655711

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                    The Materials Project. Materials Data on Ti3MoAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655711.

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                    The Materials Project. Materials Data on Ti3MoAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655711

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                    The Materials Project. 2020.  
"Materials Data on Ti3MoAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655711.  https://www.osti.gov/servlets/purl/1655711. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1655711,

  title        = {Materials Data on Ti3MoAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent As3- atoms to form a mixture of edge, face, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–As bond lengths are 2.58 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with six equivalent TiAs6 octahedra, corners with six equivalent MoAs6 octahedra, edges with six equivalent TiAs6 octahedra, a faceface with one TiAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–As bond lengths. Mo2+ is bonded to six equivalent As3- atoms to form MoAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent MoAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mo–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Ti+3.33+ and three equivalent Mo2+ atoms. In the second As3- site, As3- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.},

  doi          = {10.17188/1655711},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655711

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