Materials Data on BaCeO3 by Materials Project

doi:10.17188/1205948

Title: Materials Data on BaCeO3 by Materials Project

Dataset
Other Related Research

Abstract

BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3187

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; BaCeO3; Ba-Ce-O

OSTI Identifier:: 1205948

DOI:: https://doi.org/10.17188/1205948

Citation Formats


                    The Materials Project. Materials Data on BaCeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205948.

Copy to clipboard


                    The Materials Project. Materials Data on BaCeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205948

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on BaCeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205948.  https://www.osti.gov/servlets/purl/1205948. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1205948,

  title        = {Materials Data on BaCeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.},

  doi          = {10.17188/1205948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1205948

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BaCeO3 by Materials Project

Dataset The Materials Project

BaCeO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and twomore »« less
Materials Data on BaCeO3 by Materials Project

Dataset The Materials Project

BaCeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.73 Å) and six longer (3.16 Å) Ba–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ce–O bond lengths are 2.26 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.
Materials Data on BaCeO3 by Materials Project

Dataset The Materials Project

BaCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 BaO12 cuboctahedra, and faces with eight equivalent CeO6 octahedra. All Ba–O bond lengths are 3.16 Å. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.24 Å. O2- ismore »« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records