Materials Data on K7(Bi3O8)3 by Materials Project

doi:10.17188/1290735

Title: Materials Data on K7(Bi3O8)3 by Materials Project

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Abstract

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-757202

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; K7(Bi3O8)3; Bi-K-O

OSTI Identifier:: 1290735

DOI:: https://doi.org/10.17188/1290735

Citation Formats


                    The Materials Project. Materials Data on K7(Bi3O8)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290735.

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                    The Materials Project. Materials Data on K7(Bi3O8)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290735

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                    The Materials Project. 2020.  
"Materials Data on K7(Bi3O8)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290735.  https://www.osti.gov/servlets/purl/1290735. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1290735,

  title        = {Materials Data on K7(Bi3O8)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.},

  doi          = {10.17188/1290735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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