Materials Data on Ta2V4Si5 by Materials Project

doi:10.17188/1192703

Title: Materials Data on Ta2V4Si5 by Materials Project

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Abstract

Ta2V4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta5+ is bonded to six Si4- atoms to form distorted TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven Si4- atoms to form VSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–Si bond distances ranging from 2.57–2.85 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.35–2.83 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-17806

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; Ta2V4Si5; Si-Ta-V

OSTI Identifier:: 1192703

DOI:: https://doi.org/10.17188/1192703

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                    The Materials Project. Materials Data on Ta2V4Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192703.

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                    The Materials Project. Materials Data on Ta2V4Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192703

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                    The Materials Project. 2020.  
"Materials Data on Ta2V4Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192703.  https://www.osti.gov/servlets/purl/1192703. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192703,

  title        = {Materials Data on Ta2V4Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2V4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta5+ is bonded to six Si4- atoms to form distorted TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven Si4- atoms to form VSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent VSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–Si bond distances ranging from 2.57–2.85 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.35–2.83 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta5+, five V+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta5+ and five V+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight V+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.58 Å.},

  doi          = {10.17188/1192703},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192703

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