Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

doi:10.17188/1724964

Title: Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

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Abstract

Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1217246

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; Ti2FeB2Ru3Rh2; B-Fe-Rh-Ru-Ti

OSTI Identifier:: 1724964

DOI:: https://doi.org/10.17188/1724964

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                    The Materials Project. Materials Data on Ti2FeB2Ru3Rh2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724964.

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                    The Materials Project. Materials Data on Ti2FeB2Ru3Rh2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724964

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                    The Materials Project. 2020.  
"Materials Data on Ti2FeB2Ru3Rh2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724964.  https://www.osti.gov/servlets/purl/1724964. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1724964,

  title        = {Materials Data on Ti2FeB2Ru3Rh2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.},

  doi          = {10.17188/1724964},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1724964

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