Materials Data on HgP14Pb by Materials Project

doi:10.17188/1198797

Title: Materials Data on HgP14Pb by Materials Project

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Abstract

HgPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Hg–P bond distances ranging from 2.58–2.77 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.80–3.03 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 two shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PHgP2Pb tetrahedra. The P–P bond length is 2.20 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 one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded to one Hg2+, onemore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-22574

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Hg-P-Pb; HgP14Pb; crystal structure

OSTI Identifier:: 1198797

DOI:: https://doi.org/10.17188/1198797

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                    Materials Data on HgP14Pb by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198797.

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                    Materials Data on HgP14Pb by Materials Project.  United States.  doi:https://doi.org/10.17188/1198797

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                    2020.  
"Materials Data on HgP14Pb by Materials Project".  United States.  doi:https://doi.org/10.17188/1198797.  https://www.osti.gov/servlets/purl/1198797. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1198797,

  title        = {Materials Data on HgP14Pb by Materials Project},

  
  abstractNote = {HgPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Hg–P bond distances ranging from 2.58–2.77 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.80–3.03 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 two shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PHgP2Pb tetrahedra. The P–P bond length is 2.20 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 one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. Both P–P bond lengths are 2.21 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. Both P–P bond lengths are 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. 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          = {10.17188/1198797},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1198797

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