Materials Data on BaSr(MoO3)2 by Materials Project

doi:10.17188/1690694

Title: Materials Data on BaSr(MoO3)2 by Materials Project

Dataset
Other Related Research

Abstract

BaSr(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Ba–O bond lengths are 2.91 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Sr–O bond lengths are 2.91 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1227741

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; Ba-Mo-O-Sr; BaSr(MoO3)2; crystal structure

OSTI Identifier:: 1690694

DOI:: https://doi.org/10.17188/1690694

Citation Formats


                    Materials Data on BaSr(MoO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690694.

Copy to clipboard


                    Materials Data on BaSr(MoO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690694

Copy to clipboard


                    2020.  
"Materials Data on BaSr(MoO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690694.  https://www.osti.gov/servlets/purl/1690694. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1690694,

  title        = {Materials Data on BaSr(MoO3)2 by Materials Project},

  
  abstractNote = {BaSr(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Ba–O bond lengths are 2.91 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Sr–O bond lengths are 2.91 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1690694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1690694

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BaSr(SnO3)2 by Materials Project

Dataset

BaSr(SnO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are four shorter (2.93 Å) and eight longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra,more »« less
Materials Data on BaSr(FeO3)2 by Materials Project

Dataset

BaSr(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra,more »« less
Materials Data on BaSr(PbO3)2 by Materials Project

Dataset

BaSr(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Pb–O bond distances ranging from 2.20–2.25 Å. There are four inequivalent O2-more »« less
Materials Data on BaSr(CuO2)2 by Materials Project

Dataset

BaSr(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.63 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Cu2 octahedra.more »« less
Materials Data on BaSr(CoO3)2 by Materials Project

Dataset

BaSr(CoO3)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalentmore »« less

Similar Records