Materials Data on Hg3(SeI)2 by Materials Project

doi:10.17188/1276237

Title: Materials Data on Hg3(SeI)2 by Materials Project

Dataset
Other Related Research

Abstract

Hg3Se2I2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Se2- and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–Se bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.22–3.88 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and four I1- atoms to form a mixture of distorted corner and edge-sharing HgSe2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.40–3.69 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two I1- atoms. Both Hg–Se bond lengths are 2.60 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Hg–I bond lengths. There are two inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-571404

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; Hg3(SeI)2; Hg-I-Se

OSTI Identifier:: 1276237

DOI:: https://doi.org/10.17188/1276237

Citation Formats


                    The Materials Project. Materials Data on Hg3(SeI)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276237.

Copy to clipboard


                    The Materials Project. Materials Data on Hg3(SeI)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276237

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Hg3(SeI)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276237.  https://www.osti.gov/servlets/purl/1276237. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1276237,

  title        = {Materials Data on Hg3(SeI)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3Se2I2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Se2- and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–Se bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.22–3.88 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and four I1- atoms to form a mixture of distorted corner and edge-sharing HgSe2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.40–3.69 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two I1- atoms. Both Hg–Se bond lengths are 2.60 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Hg–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to ten Hg2+ atoms.},

  doi          = {10.17188/1276237},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1276237

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Hg3(SeI)2 by Materials Project

Dataset The Materials Project

Hg3Se2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent I1- atoms. Both Hg–Se bond lengths are 2.60 Å. Both Hg–I bond lengths are 3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.83 Å. In the third Hg2+ site, Hg2+ is bondedmore »« less
Materials Data on Hg3(SeBr)2 by Materials Project

Dataset The Materials Project

Hg3(SeBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Se2- and three Br1- atoms to form distorted HgSe2Br3 square pyramids that share corners with two HgSe2Br4 octahedra, a cornercorner with one HgSe2Br3 square pyramid, edges with two HgSe2Br4 octahedra, and an edgeedge with one HgSe2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 59–61°. Both Hg–Se bond lengths are 2.59 Å. There are a spread of Hg–Br bond distances ranging from 2.93–3.52 Å. In the second Hg2+ site, Hg2+ ismore »« less
Materials Data on Hg3(BO3)2 by Materials Project

Dataset The Materials Project

Hg3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hg3(BO3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one Hg2+ and one B3+ atom.
Materials Data on Hg3(SCl)2 by Materials Project

Dataset The Materials Project

Hg3S2Cl2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.45 Å. Both Hg–Cl bond lengths are 2.95 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms.
Materials Data on Hg3(ClO)2 by Materials Project

Dataset The Materials Project

Hg3O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are two shorter (3.07 Å) and twomore »« less

Similar Records