Materials Data on Sr4TiAs4 by Materials Project

doi:10.17188/1191202

Title: Materials Data on Sr4TiAs4 by Materials Project

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Abstract

Sr4TiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (3.20 Å) and three longer (3.41 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sr–As bond distances ranging from 3.17–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–As bond lengths are 2.47 Å. In the second Ti4+ site,more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-15501

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; Sr4TiAs4; As-Sr-Ti

OSTI Identifier:: 1191202

DOI:: https://doi.org/10.17188/1191202

Citation Formats


                    The Materials Project. Materials Data on Sr4TiAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191202.

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                    The Materials Project. Materials Data on Sr4TiAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191202

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                    The Materials Project. 2020.  
"Materials Data on Sr4TiAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191202.  https://www.osti.gov/servlets/purl/1191202. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1191202,

  title        = {Materials Data on Sr4TiAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4TiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (3.20 Å) and three longer (3.41 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sr–As bond distances ranging from 3.17–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–As bond lengths are 2.47 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All Ti–As bond lengths are 2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom.},

  doi          = {10.17188/1191202},

  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/10.17188/1191202

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