Materials Data on Ca(Cu2P)2 by Materials Project

doi:10.17188/1197530

Title: Materials Data on Ca(Cu2P)2 by Materials Project

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Abstract

CaCu4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.95 Å) Ca–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-22295

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; Ca(Cu2P)2; Ca-Cu-P

OSTI Identifier:: 1197530

DOI:: https://doi.org/10.17188/1197530

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                    The Materials Project. Materials Data on Ca(Cu2P)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197530.

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                    The Materials Project. Materials Data on Ca(Cu2P)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197530

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                    The Materials Project. 2020.  
"Materials Data on Ca(Cu2P)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197530.  https://www.osti.gov/servlets/purl/1197530. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197530,

  title        = {Materials Data on Ca(Cu2P)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCu4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.95 Å) Ca–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Cu1+ atoms.},

  doi          = {10.17188/1197530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197530

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