Materials Data on Ca2B5Os3 by Materials Project

doi:10.17188/1266537

Title: Materials Data on Ca2B5Os3 by Materials Project

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Abstract

Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, fourmore » Os+0.33-, and one B+0.60- atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-542455

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; Ca2B5Os3; B-Ca-Os

OSTI Identifier:: 1266537

DOI:: https://doi.org/10.17188/1266537

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                    The Materials Project. Materials Data on Ca2B5Os3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266537.

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                    The Materials Project. Materials Data on Ca2B5Os3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266537

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                    The Materials Project. 2020.  
"Materials Data on Ca2B5Os3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266537.  https://www.osti.gov/servlets/purl/1266537. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266537,

  title        = {Materials Data on Ca2B5Os3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, four Os+0.33-, and one B+0.60- atom.},

  doi          = {10.17188/1266537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266537

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