Materials Data on Cu4SiP8 by Materials Project

doi:10.17188/1203047

Title: Materials Data on Cu4SiP8 by Materials Project

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Abstract

Cu4SiP8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.56 Å. Si4- is bonded to four equivalent P atoms to form SiP4 tetrahedra that share corners with four equivalent PCuP3 tetrahedra. All Si–P bond lengths are 2.26 Å. There are two inequivalent P sites. In the first P site, P is bonded to three equivalent Cu1+, one Si4-, and one P atom to form distorted PCu3SiP trigonal bipyramids that share corners with five equivalent PCuP3 tetrahedra, corners with seven equivalent PCu3SiP trigonal bipyramids, and an edgeedge with one PCu3SiP trigonal bipyramid. The P–P bond length is 2.19 Å. In the second P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one SiP4 tetrahedra, corners with two equivalent PCuP3 tetrahedra, and corners with five equivalent PCu3SiP trigonal bipyramids. Both P–P bond lengths are 2.23 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-28995

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; Cu4SiP8; Cu-P-Si

OSTI Identifier:: 1203047

DOI:: https://doi.org/10.17188/1203047

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                    The Materials Project. Materials Data on Cu4SiP8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203047.

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                    The Materials Project. Materials Data on Cu4SiP8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203047

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                    The Materials Project. 2020.  
"Materials Data on Cu4SiP8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203047.  https://www.osti.gov/servlets/purl/1203047. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1203047,

  title        = {Materials Data on Cu4SiP8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4SiP8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.56 Å. Si4- is bonded to four equivalent P atoms to form SiP4 tetrahedra that share corners with four equivalent PCuP3 tetrahedra. All Si–P bond lengths are 2.26 Å. There are two inequivalent P sites. In the first P site, P is bonded to three equivalent Cu1+, one Si4-, and one P atom to form distorted PCu3SiP trigonal bipyramids that share corners with five equivalent PCuP3 tetrahedra, corners with seven equivalent PCu3SiP trigonal bipyramids, and an edgeedge with one PCu3SiP trigonal bipyramid. The P–P bond length is 2.19 Å. In the second P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one SiP4 tetrahedra, corners with two equivalent PCuP3 tetrahedra, and corners with five equivalent PCu3SiP trigonal bipyramids. Both P–P bond lengths are 2.23 Å.},

  doi          = {10.17188/1203047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203047

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