Materials Data on KZn4P3 by Materials Project

doi:10.17188/1717276

Title: Materials Data on KZn4P3 by Materials Project

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Abstract

KZn4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form distorted KP6 octahedra that share corners with six equivalent ZnP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent ZnP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.36 Å) and three longer (2.56 Å) Zn–P bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Zn2+ atoms. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to six equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1087504

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; KZn4P3; K-P-Zn

OSTI Identifier:: 1717276

DOI:: https://doi.org/10.17188/1717276

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                    The Materials Project. Materials Data on KZn4P3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717276.

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                    The Materials Project. Materials Data on KZn4P3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717276

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                    The Materials Project. 2020.  
"Materials Data on KZn4P3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717276.  https://www.osti.gov/servlets/purl/1717276. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1717276,

  title        = {Materials Data on KZn4P3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KZn4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form distorted KP6 octahedra that share corners with six equivalent ZnP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent ZnP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.36 Å) and three longer (2.56 Å) Zn–P bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Zn2+ atoms. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to six equivalent Zn2+ atoms.},

  doi          = {10.17188/1717276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1717276

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