Materials Data on Ta3TiB4 by Materials Project

doi:10.17188/1705976

Title: Materials Data on Ta3TiB4 by Materials Project

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Abstract

TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1217975

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; Ta3TiB4; B-Ta-Ti

OSTI Identifier:: 1705976

DOI:: https://doi.org/10.17188/1705976

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                    The Materials Project. Materials Data on Ta3TiB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705976.

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                    The Materials Project. Materials Data on Ta3TiB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705976

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                    The Materials Project. 2020.  
"Materials Data on Ta3TiB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705976.  https://www.osti.gov/servlets/purl/1705976. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705976,

  title        = {Materials Data on Ta3TiB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti3+, three Ta3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta3+ and two equivalent B3- atoms.},

  doi          = {10.17188/1705976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1705976

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