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Title: Materials Data on Si6Bi9O26 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-775315
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si6Bi9O26; Bi-O-Si
OSTI Identifier:
1303059
DOI:
https://doi.org/10.17188/1303059

Citation Formats

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