Materials Data on Cd4P2Cl3 by Materials Project

doi:10.17188/1204214

Title: Materials Data on Cd4P2Cl3 by Materials Project

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Abstract

Cd4P2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Cl1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to two P+2.50- and two equivalent Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Cd–P bond lengths. There are one shorter (2.75 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-29746

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; Cd4P2Cl3; Cd-Cl-P

OSTI Identifier:: 1204214

DOI:: https://doi.org/10.17188/1204214

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                    The Materials Project. Materials Data on Cd4P2Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204214.

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                    The Materials Project. Materials Data on Cd4P2Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204214

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                    The Materials Project. 2020.  
"Materials Data on Cd4P2Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204214.  https://www.osti.gov/servlets/purl/1204214. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1204214,

  title        = {Materials Data on Cd4P2Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd4P2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Cl1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to two P+2.50- and two equivalent Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Cd–P bond lengths. There are one shorter (2.75 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.},

  doi          = {10.17188/1204214},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204214

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