Materials Data on U(Cr3P2)2 by Materials Project

doi:10.17188/1203055

Title: Materials Data on U(Cr3P2)2 by Materials Project

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Abstract

U(Cr3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.95 Å. All U–P bond lengths are 2.83 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with eight equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with four equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.37 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.37 Å) and one longer (2.48 Å) Cr–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-29005

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; U(Cr3P2)2; Cr-P-U

OSTI Identifier:: 1203055

DOI:: https://doi.org/10.17188/1203055

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                    The Materials Project. Materials Data on U(Cr3P2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203055.

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                    The Materials Project. Materials Data on U(Cr3P2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203055

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                    The Materials Project. 2020.  
"Materials Data on U(Cr3P2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203055.  https://www.osti.gov/servlets/purl/1203055. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1203055,

  title        = {Materials Data on U(Cr3P2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U(Cr3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.95 Å. All U–P bond lengths are 2.83 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with eight equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with four equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.37 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.37 Å) and one longer (2.48 Å) Cr–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms.},

  doi          = {10.17188/1203055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203055

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