Materials Data on TiAsRu by Materials Project

doi:10.17188/1694950

Title: Materials Data on TiAsRu by Materials Project

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Abstract

TiRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Ti–Ru bond lengths. There are a spread of Ti–As bond distances ranging from 2.53–2.69 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five As atoms. All Ti–Ru bond lengths are 2.85 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.74 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Ti–Ru bond distances ranging from 2.78–2.89 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, one Ru, and four As atoms. The Ru–Ru bond length is 2.84 Å. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. In the second Ru site, Ru is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1208217

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; TiAsRu; As-Ru-Ti

OSTI Identifier:: 1694950

DOI:: https://doi.org/10.17188/1694950

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                    The Materials Project. Materials Data on TiAsRu by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694950.

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                    The Materials Project. Materials Data on TiAsRu by Materials Project.  United States.  doi:https://doi.org/10.17188/1694950

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                    The Materials Project. 2020.  
"Materials Data on TiAsRu by Materials Project".  United States.  doi:https://doi.org/10.17188/1694950.  https://www.osti.gov/servlets/purl/1694950. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1694950,

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

  author       = {The Materials Project},

  abstractNote = {TiRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Ti–Ru bond lengths. There are a spread of Ti–As bond distances ranging from 2.53–2.69 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five As atoms. All Ti–Ru bond lengths are 2.85 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.74 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Ti–Ru bond distances ranging from 2.78–2.89 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, one Ru, and four As atoms. The Ru–Ru bond length is 2.84 Å. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Ti, two equivalent Ru, and four As atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ti and three Ru atoms. In the second As site, As is bonded in a 1-coordinate geometry to three Ti and six Ru atoms.},

  doi          = {10.17188/1694950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694950

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