Materials Data on LiIO3 by Materials Project

doi:10.17188/1266989

Title: Materials Data on LiIO3 by Materials Project

Dataset
Other Related Research

Abstract

LiIO3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-545343

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; LiIO3; I-Li-O

OSTI Identifier:: 1266989

DOI:: https://doi.org/10.17188/1266989

Citation Formats


                    The Materials Project. Materials Data on LiIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266989.

Copy to clipboard


                    The Materials Project. Materials Data on LiIO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266989

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiIO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266989.  https://www.osti.gov/servlets/purl/1266989. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1266989,

  title        = {Materials Data on LiIO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiIO3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.},

  doi          = {10.17188/1266989},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1266989

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiIO3 by Materials Project

Dataset The Materials Project

LiIO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.11 Å) and three longer (2.18 Å) Li–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
Materials Data on LiIO3 by Materials Project

Dataset The Materials Project

LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In themore »« less
Materials Data on LiIO3 by Materials Project

Dataset The Materials Project

LiIO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å.more »« less
Materials Data on LiIO3 (SG:173) by Materials Project

Dataset The Materials Project

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 LiIO3 by Materials Project

Dataset The Materials Project

LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalentmore »« less

Similar Records