Materials Data on Ca4SiP4 by Materials Project

doi:10.17188/1676850

Title: Materials Data on Ca4SiP4 by Materials Project

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Abstract

Ca4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.00 Å. There are three shorter (2.94 Å) and three longer (3.09 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.10 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.27 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.26 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4- atom. In the second P1- site, P1- is bonded to six Ca2+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214132

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; Ca4SiP4; Ca-P-Si

OSTI Identifier:: 1676850

DOI:: https://doi.org/10.17188/1676850

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                    The Materials Project. Materials Data on Ca4SiP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676850.

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                    The Materials Project. Materials Data on Ca4SiP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676850

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                    The Materials Project. 2020.  
"Materials Data on Ca4SiP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676850.  https://www.osti.gov/servlets/purl/1676850. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1676850,

  title        = {Materials Data on Ca4SiP4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.00 Å. There are three shorter (2.94 Å) and three longer (3.09 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.10 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.27 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.26 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4- atom. In the second P1- site, P1- is bonded to six Ca2+ and one Si4- atom to form a mixture of distorted corner, edge, and face-sharing PCa6Si pentagonal bipyramids.},

  doi          = {10.17188/1676850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676850

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