Materials Data on KBa2DyBi2O9 by Materials Project

doi:10.17188/1283130

Title: Materials Data on KBa2DyBi2O9 by Materials Project

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Abstract

K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-676664

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; KBa2DyBi2O9; Ba-Bi-Dy-K-O

OSTI Identifier:: 1283130

DOI:: https://doi.org/10.17188/1283130

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                    The Materials Project. Materials Data on KBa2DyBi2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283130.

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                    The Materials Project. Materials Data on KBa2DyBi2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283130

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                    The Materials Project. 2020.  
"Materials Data on KBa2DyBi2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283130.  https://www.osti.gov/servlets/purl/1283130. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283130,

  title        = {Materials Data on KBa2DyBi2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and one Dy3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms.},

  doi          = {10.17188/1283130},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283130

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