Materials Data on Sc2B4Ru5 by Materials Project

doi:10.17188/1698450

Title: Materials Data on Sc2B4Ru5 by Materials Project

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Abstract

Sc2Ru5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.66–3.17 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.84 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.65–3.16 Å. There are a spread of Sc–B bond distances ranging from 2.72–2.85 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.31 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.31 Å. In the third Ru site, Ru is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1209048

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; Sc2B4Ru5; B-Ru-Sc

OSTI Identifier:: 1698450

DOI:: https://doi.org/10.17188/1698450

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                    The Materials Project. Materials Data on Sc2B4Ru5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1698450.

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                    The Materials Project. Materials Data on Sc2B4Ru5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698450

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                    The Materials Project. 2019.  
"Materials Data on Sc2B4Ru5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698450.  https://www.osti.gov/servlets/purl/1698450. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1698450,

  title        = {Materials Data on Sc2B4Ru5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2Ru5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.66–3.17 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.84 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.65–3.16 Å. There are a spread of Sc–B bond distances ranging from 2.72–2.85 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.31 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.31 Å. In the third Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the sixth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å.},

  doi          = {10.17188/1698450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1698450

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