Materials Data on YB7Mo3 by Materials Project

doi:10.17188/1262107

Title: Materials Data on YB7Mo3 by Materials Project

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Abstract

YMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Y–B bond distances ranging from 2.70–3.32 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.25–2.36 Å. In the second Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.35–2.55 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.34 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.81 Å) and one longer (1.84 Å) B–B bond length. In the second B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.80 Å. In the third B+1.29- site,more »« less

Authors:: The Materials Project

Publication Date:: Tue Jun 04 00:00:00 EDT 2019

Other Number(s):: mp-504874

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; YB7Mo3; B-Mo-Y

OSTI Identifier:: 1262107

DOI:: https://doi.org/10.17188/1262107

Citation Formats


                    The Materials Project. Materials Data on YB7Mo3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1262107.

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                    The Materials Project. Materials Data on YB7Mo3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262107

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                    The Materials Project. 2019.  
"Materials Data on YB7Mo3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262107.  https://www.osti.gov/servlets/purl/1262107. Pub date:Tue Jun 04 00:00:00 EDT 2019

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@article{osti_1262107,

  title        = {Materials Data on YB7Mo3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Y–B bond distances ranging from 2.70–3.32 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.25–2.36 Å. In the second Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.35–2.55 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.34 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.81 Å) and one longer (1.84 Å) B–B bond length. In the second B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Y3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.80 Å. In the third B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to three equivalent Y3+, three equivalent Mo2+, and three B+1.29- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–B bond length. In the fifth B+1.29- site, B+1.29- is bonded in a 2-coordinate geometry to two equivalent Y3+, five Mo2+, and two equivalent B+1.29- atoms. Both B–B bond lengths are 1.81 Å. In the sixth B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms. In the seventh B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Y3+, four Mo2+, and three B+1.29- atoms.},

  doi          = {10.17188/1262107},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 04 00:00:00 EDT 2019},

  month        = {Tue Jun 04 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1262107

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