Materials Data on Zn3PBr3 by Materials Project

doi:10.17188/1734025

Title: Materials Data on Zn3PBr3 by Materials Project

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Abstract

Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1215629

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; Zn3PBr3; Br-P-Zn

OSTI Identifier:: 1734025

DOI:: https://doi.org/10.17188/1734025

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                    The Materials Project. Materials Data on Zn3PBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734025.

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                    The Materials Project. Materials Data on Zn3PBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734025

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                    The Materials Project. 2020.  
"Materials Data on Zn3PBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734025.  https://www.osti.gov/servlets/purl/1734025. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1734025,

  title        = {Materials Data on Zn3PBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms.},

  doi          = {10.17188/1734025},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1734025

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