Materials Data on Si6Bi9O26 by Materials Project

doi:10.17188/1303059

Title: Materials Data on Si6Bi9O26 by Materials Project

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Abstract

Si6Bi9O26 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.88 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-775315

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; Si6Bi9O26; Bi-O-Si

OSTI Identifier:: 1303059

DOI:: https://doi.org/10.17188/1303059

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                    The Materials Project. Materials Data on Si6Bi9O26 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303059.

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                    The Materials Project. Materials Data on Si6Bi9O26 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303059

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                    The Materials Project. 2020.  
"Materials Data on Si6Bi9O26 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303059.  https://www.osti.gov/servlets/purl/1303059. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1303059,

  title        = {Materials Data on Si6Bi9O26 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si6Bi9O26 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.88 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.62 Å) Bi–O bond lengths. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two Bi+3.11+ atoms.},

  doi          = {10.17188/1303059},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1303059

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