Materials Data on GaHg2SbCl4 by Materials Project

doi:10.17188/1274189

Title: Materials Data on GaHg2SbCl4 by Materials Project

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Abstract

Hg2GaSbCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.36–3.59 Å. In the second Hg2+ site, Hg2+ is bonded to two Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share a cornercorner with one HgSb2Cl3 square pyramid, corners with four GaCl4 tetrahedra, and a faceface with one HgSb2Cl3 square pyramid. Both Hg–Sb bond lengths are 2.77 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded to two Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share a cornercorner with one HgSb2Cl4 octahedra, corners with three GaCl4 tetrahedra, and a faceface withmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-568031

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; GaHg2SbCl4; Cl-Ga-Hg-Sb

OSTI Identifier:: 1274189

DOI:: https://doi.org/10.17188/1274189

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                    The Materials Project. Materials Data on GaHg2SbCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274189.

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                    The Materials Project. Materials Data on GaHg2SbCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274189

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                    The Materials Project. 2020.  
"Materials Data on GaHg2SbCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274189.  https://www.osti.gov/servlets/purl/1274189. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274189,

  title        = {Materials Data on GaHg2SbCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2GaSbCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.36–3.59 Å. In the second Hg2+ site, Hg2+ is bonded to two Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share a cornercorner with one HgSb2Cl3 square pyramid, corners with four GaCl4 tetrahedra, and a faceface with one HgSb2Cl3 square pyramid. Both Hg–Sb bond lengths are 2.77 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded to two Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share a cornercorner with one HgSb2Cl4 octahedra, corners with three GaCl4 tetrahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedral tilt angles are 64°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.46 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and corners with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and a cornercorner with one HgSb2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to two Hg2+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom.},

  doi          = {10.17188/1274189},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274189

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