Materials Data on Mg(IO3)2 by Materials Project

doi:10.17188/1300249

Title: Materials Data on Mg(IO3)2 by Materials Project

Dataset
Other Related Research

Abstract

Mg(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. Themore »« less

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-771040

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; I-Mg-O; Mg(IO3)2; crystal structure

OSTI Identifier:: 1300249

DOI:: https://doi.org/10.17188/1300249

Citation Formats


                    Materials Data on Mg(IO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300249.

Copy to clipboard


                    Materials Data on Mg(IO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300249

Copy to clipboard


                    2020.  
"Materials Data on Mg(IO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300249.  https://www.osti.gov/servlets/purl/1300249. Pub date:Thu Apr 30 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1300249,

  title        = {Materials Data on Mg(IO3)2 by Materials Project},

  
  abstractNote = {Mg(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1300249},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1300249

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg(IO3)2 by Materials Project

Dataset

Mg(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mg(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry tomore »« less
Materials Data on Mg(IO3)2 by Materials Project

Dataset

Mg(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and onemore »« less
Materials Data on Mg(IO3)2 by Materials Project

Dataset

Mg(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded to seven O2- atoms to form distorted corner-sharing MgO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.88–2.70 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two I5+ atoms. There are onemore »« less
Materials Data on Mg(IO3)2 by Materials Project

Dataset

Mg(IO3)2 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one Mg(IO3)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.15 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry tomore »« less
Materials Data on Mg(IO3)2 (SG:4) by Materials Project

Dataset

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records