Materials Data on Ca(SbO3)2 by Materials Project

doi:10.17188/1312993

Title: Materials Data on Ca(SbO3)2 by Materials Project

Dataset
Other Related Research

Abstract

CaSb2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.43 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sb5+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-9125

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; Ca(SbO3)2; Ca-O-Sb; crystal structure

OSTI Identifier:: 1312993

DOI:: https://doi.org/10.17188/1312993

Citation Formats


                    Materials Data on Ca(SbO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312993.

Copy to clipboard


                    Materials Data on Ca(SbO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312993

Copy to clipboard


                    2020.  
"Materials Data on Ca(SbO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312993.  https://www.osti.gov/servlets/purl/1312993. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1312993,

  title        = {Materials Data on Ca(SbO3)2 by Materials Project},

  
  abstractNote = {CaSb2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.43 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sb5+ atoms.},

  doi          = {10.17188/1312993},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1312993

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca(SbO3)2 (SG:31) 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 Mn(SbO3)2 by Materials Project

Dataset

MnSb2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.13–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra.more »« less
Materials Data on Hg(SbO3)2 by Materials Project

Dataset

Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are two shorter (2.27 Å) and four longer (2.35 Å) Hg–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one HgO6 octahedra, and an edgeedgemore »« less
Materials Data on Ni(SbO3)2 by Materials Project

Dataset

NiSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–O bond lengths are 2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles rangemore »« less
Materials Data on Hg(SbO3)2 by Materials Project

Dataset

Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent O2- atoms to form HgO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hg–O bond lengths are 2.44 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent HgO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonalmore »« less

Similar Records