Materials Data on Zn(IO3)2 by Materials Project

doi:10.17188/1199454

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

Dataset
Other Related Research

Abstract

Zn(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ andmore »« less

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-23360

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-O-Zn; Zn(IO3)2; crystal structure

OSTI Identifier:: 1199454

DOI:: https://doi.org/10.17188/1199454

Citation Formats


                    Materials Data on Zn(IO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199454.

Copy to clipboard


                    Materials Data on Zn(IO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199454

Copy to clipboard


                    2020.  
"Materials Data on Zn(IO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199454.  https://www.osti.gov/servlets/purl/1199454. Pub date:Sat May 02 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1199454,

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

  
  abstractNote = {Zn(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ 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 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1199454},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199454

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zn(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
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 Sr(IO3)2 by Materials Project

Dataset

Sr(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Sr(IO3)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to seven O2- atoms to form distorted corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to onemore »« less
Materials Data on KH(IO3)2 by Materials Project

Dataset

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less
Materials Data on KH(IO3)2 by Materials Project

Dataset

KH(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.17 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shortermore »« less

Similar Records