Materials Data on ZnP14Pb by Materials Project

doi:10.17188/1744331

Title: Materials Data on ZnP14Pb by Materials Project

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Abstract

ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.44–2.50 Å. Pb2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.08 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the third P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.22 Å. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Pb2+, and twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1197426

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; ZnP14Pb; P-Pb-Zn

OSTI Identifier:: 1744331

DOI:: https://doi.org/10.17188/1744331

Citation Formats


                    The Materials Project. Materials Data on ZnP14Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744331.

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                    The Materials Project. Materials Data on ZnP14Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1744331

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                    The Materials Project. 2020.  
"Materials Data on ZnP14Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1744331.  https://www.osti.gov/servlets/purl/1744331. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1744331,

  title        = {Materials Data on ZnP14Pb by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.44–2.50 Å. Pb2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.08 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the third P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.22 Å. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Pb2+, and two P+0.29- atoms. Both P–P bond lengths are 2.20 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.},

  doi          = {10.17188/1744331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744331

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