Materials Data on CuHgSBr by Materials Project

doi:10.17188/1268212

Title: Materials Data on CuHgSBr by Materials Project

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Abstract

CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.27 Å. There are one shorter (2.49 Å) and one longer (2.69 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-554879

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; CuHgSBr; Br-Cu-Hg-S

OSTI Identifier:: 1268212

DOI:: https://doi.org/10.17188/1268212

Citation Formats


                    The Materials Project. Materials Data on CuHgSBr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268212.

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                    The Materials Project. Materials Data on CuHgSBr by Materials Project.  United States.  doi:https://doi.org/10.17188/1268212

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                    The Materials Project. 2020.  
"Materials Data on CuHgSBr by Materials Project".  United States.  doi:https://doi.org/10.17188/1268212.  https://www.osti.gov/servlets/purl/1268212. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1268212,

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

  author       = {The Materials Project},

  abstractNote = {CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form distorted CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.43 Å) and one longer (3.27 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 tetrahedra that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.27 Å. There are one shorter (2.49 Å) and one longer (2.69 Å) Cu–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 tetrahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with four equivalent HgS2Br4 octahedra, edges with two equivalent CuS2Br2 tetrahedra, and edges with two equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. There are two shorter (3.21 Å) and two longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 3.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cu1+ and four equivalent Hg2+ atoms.},

  doi          = {10.17188/1268212},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268212

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