Materials Data on GaHO2 by Materials Project

doi:10.17188/1199740

Title: Materials Data on GaHO2 by Materials Project

Dataset
Other Related Research

Abstract

GaOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.96–2.17 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ga3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Ga3+ and one H1+ atom to form distorted corner-sharing OGa3H trigonal pyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-23803

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; Ga-H-O; GaHO2; crystal structure

OSTI Identifier:: 1199740

DOI:: https://doi.org/10.17188/1199740

Citation Formats


                    Materials Data on GaHO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199740.

Copy to clipboard


                    Materials Data on GaHO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199740

Copy to clipboard


                    2020.  
"Materials Data on GaHO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199740.  https://www.osti.gov/servlets/purl/1199740. Pub date:Thu Jul 16 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1199740,

  title        = {Materials Data on GaHO2 by Materials Project},

  
  abstractNote = {GaOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.96–2.17 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ga3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Ga3+ and one H1+ atom to form distorted corner-sharing OGa3H trigonal pyramids.},

  doi          = {10.17188/1199740},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199740

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on GaHO2 by Materials Project

Dataset

GaOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.95–2.09 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ga3+ and one H1+ atom to form distorted corner-sharing OGa3Hmore »« less
Materials Data on GaHO2 by Materials Project

Dataset

GaOOH crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing GaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 1.99–2.20 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the second O2- site, O2- is bondedmore »« less
Materials Data on GaHO2 by Materials Project

Dataset

GaOOH crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 2.01–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 2.01–2.15 Å. H1+ is bonded in a single-bond geometry to one O2-more »« less
Materials Data on GaHO2 (SG:62) 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 Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.

Similar Records