Materials Data on CaP by Materials Project

doi:10.17188/1189596

Title: Materials Data on CaP by Materials Project

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Abstract

CaP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Ca–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.25 Å. In the second P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.31 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-1345

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; CaP; Ca-P

OSTI Identifier:: 1189596

DOI:: https://doi.org/10.17188/1189596

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                    The Materials Project. Materials Data on CaP by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189596.

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                    The Materials Project. Materials Data on CaP by Materials Project.  United States.  doi:https://doi.org/10.17188/1189596

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                    The Materials Project. 2020.  
"Materials Data on CaP by Materials Project".  United States.  doi:https://doi.org/10.17188/1189596.  https://www.osti.gov/servlets/purl/1189596. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1189596,

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

  author       = {The Materials Project},

  abstractNote = {CaP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Ca–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.25 Å. In the second P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.31 Å.},

  doi          = {10.17188/1189596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189596

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