Materials Data on Ba10Ce(Bi3O10)3 by Materials Project

doi:10.17188/1711152

Title: Materials Data on Ba10Ce(Bi3O10)3 by Materials Project

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Abstract

Ba10Ce(Bi3O10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.39 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.23 Å) and four longer (2.26 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228865

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; Ba10Ce(Bi3O10)3; Ba-Bi-Ce-O

OSTI Identifier:: 1711152

DOI:: https://doi.org/10.17188/1711152

Citation Formats


                    The Materials Project. Materials Data on Ba10Ce(Bi3O10)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711152.

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                    The Materials Project. Materials Data on Ba10Ce(Bi3O10)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711152

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                    The Materials Project. 2019.  
"Materials Data on Ba10Ce(Bi3O10)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711152.  https://www.osti.gov/servlets/purl/1711152. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1711152,

  title        = {Materials Data on Ba10Ce(Bi3O10)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba10Ce(Bi3O10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.39 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.23 Å) and four longer (2.26 Å) Ce–O bond lengths. There are five inequivalent Bi+4.11+ sites. In the first Bi+4.11+ site, Bi+4.11+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Bi–O bond distances ranging from 2.20–2.23 Å. In the second Bi+4.11+ site, Bi+4.11+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CeO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Bi–O bond distances ranging from 2.18–2.22 Å. In the third Bi+4.11+ site, Bi+4.11+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CeO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Bi–O bond distances ranging from 2.18–2.21 Å. In the fourth Bi+4.11+ site, Bi+4.11+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Bi–O bond distances ranging from 2.27–2.32 Å. In the fifth Bi+4.11+ site, Bi+4.11+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Bi–O bond distances ranging from 2.28–2.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Bi+4.11+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Bi+4.11+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ce3+, and one Bi+4.11+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Bi+4.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Bi+4.11+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ce3+, and one Bi+4.11+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Bi+4.11+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Bi+4.11+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.11+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.11+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.11+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce3+, and one Bi+4.11+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.11+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.11+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.11+ atoms.},

  doi          = {10.17188/1711152},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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