Materials Data on MgCl2 by Materials Project

doi:10.17188/1275608

Title: Materials Data on MgCl2 by Materials Project

Dataset
Other Related Research

Abstract

MgCl2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Cl1- atoms to form edge-sharing MgCl6 octahedra. All Mg–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-570259

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; Cl-Mg; MgCl2; crystal structure

OSTI Identifier:: 1275608

DOI:: https://doi.org/10.17188/1275608

Citation Formats


                    Materials Data on MgCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275608.

Copy to clipboard


                    Materials Data on MgCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275608

Copy to clipboard


                    2020.  
"Materials Data on MgCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275608.  https://www.osti.gov/servlets/purl/1275608. Pub date:Tue Jul 14 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1275608,

  title        = {Materials Data on MgCl2 by Materials Project},

  
  abstractNote = {MgCl2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Cl1- atoms to form edge-sharing MgCl6 octahedra. All Mg–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.},

  doi          = {10.17188/1275608},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1275608

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgCl2 by Materials Project

Dataset

MgCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MgCl2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Cl1- atoms to form edge-sharing MgCl6 octahedra. All Mg–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.
Materials Data on MgCl2 by Materials Project

Dataset

MgCl2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Mg2+ is bonded to five Cl1- atoms to form corner-sharing MgCl5 trigonal bipyramids. There are a spread of Mg–Cl bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
Materials Data on MgCl2 by Materials Project

Dataset

MgCl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing MgCl4 tetrahedra. There are a spread of Mg–Cl bond distances ranging from 2.35–2.38 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the third Cl1- site, Cl1-more »« less
Materials Data on MgCl2 by Materials Project

Dataset

MgCl2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent Cl1- atoms to form corner-sharing MgCl4 tetrahedra. All Mg–Cl bond lengths are 2.37 Å. Cl1- is bonded in a water-like geometry to two equivalent Mg2+ atoms.
Materials Data on MgCl2 by Materials Project

Dataset

MgCl2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form a mixture of edge, face, and corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.38 Å) and four longer (2.67 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry tomore » four equivalent Mg2+ atoms.« less

Similar Records