Materials Data on Ba10Pr5Nb4SnO30 by Materials Project

doi:10.17188/1685784

Title: Materials Data on Ba10Pr5Nb4SnO30 by Materials Project

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Abstract

Ba10Pr5Nb4SnO30 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 twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. There are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. Themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228934

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; Ba10Pr5Nb4SnO30; Ba-Nb-O-Pr-Sn

OSTI Identifier:: 1685784

DOI:: https://doi.org/10.17188/1685784

Citation Formats


                    The Materials Project. Materials Data on Ba10Pr5Nb4SnO30 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685784.

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                    The Materials Project. Materials Data on Ba10Pr5Nb4SnO30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685784

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                    The Materials Project. 2019.  
"Materials Data on Ba10Pr5Nb4SnO30 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685784.  https://www.osti.gov/servlets/purl/1685784. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1685784,

  title        = {Materials Data on Ba10Pr5Nb4SnO30 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba10Pr5Nb4SnO30 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 twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. There are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Pr–O bond distances ranging from 2.32–2.38 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.31 Å) and four longer (2.38 Å) Pr–O bond lengths. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Pr–O bond distances ranging from 2.31–2.38 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom.},

  doi          = {10.17188/1685784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685784

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