Materials Data on Cr3PC by Materials Project

doi:10.17188/1753669

Title: Materials Data on Cr3PC by Materials Project

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Abstract

Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1078492

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; Cr3PC; C-Cr-P

OSTI Identifier:: 1753669

DOI:: https://doi.org/10.17188/1753669

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                    The Materials Project. Materials Data on Cr3PC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753669.

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                    The Materials Project. Materials Data on Cr3PC by Materials Project.  United States.  doi:https://doi.org/10.17188/1753669

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                    The Materials Project. 2020.  
"Materials Data on Cr3PC by Materials Project".  United States.  doi:https://doi.org/10.17188/1753669.  https://www.osti.gov/servlets/purl/1753669. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1753669,

  title        = {Materials Data on Cr3PC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.},

  doi          = {10.17188/1753669},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753669

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