Materials Data on ZrPRu by Materials Project

doi:10.17188/1757687

Title: Materials Data on ZrPRu by Materials Project

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Abstract

ZrRuP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Zr–Ru bond lengths. There are one shorter (2.69 Å) and four longer (2.73 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Zr–Ru bond lengths. There are a spread of Zr–P bond distances ranging from 2.71–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Zr, two equivalent Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded to six Zr, two Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. The Ru–Ru bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1178620

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; ZrPRu; P-Ru-Zr

OSTI Identifier:: 1757687

DOI:: https://doi.org/10.17188/1757687

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                    The Materials Project. Materials Data on ZrPRu by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757687.

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                    The Materials Project. Materials Data on ZrPRu by Materials Project.  United States.  doi:https://doi.org/10.17188/1757687

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                    The Materials Project. 2020.  
"Materials Data on ZrPRu by Materials Project".  United States.  doi:https://doi.org/10.17188/1757687.  https://www.osti.gov/servlets/purl/1757687. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757687,

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

  author       = {The Materials Project},

  abstractNote = {ZrRuP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Zr–Ru bond lengths. There are one shorter (2.69 Å) and four longer (2.73 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Zr–Ru bond lengths. There are a spread of Zr–P bond distances ranging from 2.71–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Zr, two equivalent Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded to six Zr, two Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. The Ru–Ru bond length is 2.76 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.},

  doi          = {10.17188/1757687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757687

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