Materials Data on Hg2P3Br by Materials Project

doi:10.17188/1202954

Title: Materials Data on Hg2P3Br by Materials Project

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Abstract

Hg2P3Br crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Hg1+ is bonded to two P+0.33- and three equivalent Br1- atoms to form distorted HgP2Br3 trigonal bipyramids that share a cornercorner with one PHg2P2 tetrahedra, corners with twelve equivalent HgP2Br3 trigonal bipyramids, and edges with two equivalent HgP2Br3 trigonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.39 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Hg1+ and two P+0.33- atoms. Both P–P bond lengths are 2.22 Å. In the second P+0.33- site, P+0.33- is bonded to two equivalent Hg1+ and two equivalent P+0.33- atoms to form PHg2P2 tetrahedra that share corners with four equivalent BrHg6 octahedra, corners with two equivalent HgP2Br3 trigonal bipyramids, and an edgeedge with one BrHg6 octahedra. The corner-sharing octahedra tilt angles range from 85–89°. Br1- is bonded to six equivalent Hg1+ atoms to form distorted BrHg6 octahedra that share corners with eight equivalent BrHg6 octahedra, corners with four equivalent PHg2P2 tetrahedra, edges with two equivalent BrHg6 octahedra, and an edgeedge withmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-28874

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; Hg2P3Br; Br-Hg-P

OSTI Identifier:: 1202954

DOI:: https://doi.org/10.17188/1202954

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                    The Materials Project. Materials Data on Hg2P3Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202954.

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                    The Materials Project. Materials Data on Hg2P3Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1202954

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                    The Materials Project. 2020.  
"Materials Data on Hg2P3Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1202954.  https://www.osti.gov/servlets/purl/1202954. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1202954,

  title        = {Materials Data on Hg2P3Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2P3Br crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Hg1+ is bonded to two P+0.33- and three equivalent Br1- atoms to form distorted HgP2Br3 trigonal bipyramids that share a cornercorner with one PHg2P2 tetrahedra, corners with twelve equivalent HgP2Br3 trigonal bipyramids, and edges with two equivalent HgP2Br3 trigonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.24–3.39 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Hg1+ and two P+0.33- atoms. Both P–P bond lengths are 2.22 Å. In the second P+0.33- site, P+0.33- is bonded to two equivalent Hg1+ and two equivalent P+0.33- atoms to form PHg2P2 tetrahedra that share corners with four equivalent BrHg6 octahedra, corners with two equivalent HgP2Br3 trigonal bipyramids, and an edgeedge with one BrHg6 octahedra. The corner-sharing octahedra tilt angles range from 85–89°. Br1- is bonded to six equivalent Hg1+ atoms to form distorted BrHg6 octahedra that share corners with eight equivalent BrHg6 octahedra, corners with four equivalent PHg2P2 tetrahedra, edges with two equivalent BrHg6 octahedra, and an edgeedge with one PHg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°.},

  doi          = {10.17188/1202954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202954

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