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Title: Materials Data on Si6BiO14 by Materials Project

Abstract

Si6BiO14 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with six SiO4 tetrahedra and edges with twomore » equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Si and one Bi atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and two equivalent Bi atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.« less

Publication Date:
Other Number(s):
mp-850220
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; Si6BiO14; Bi-O-Si
OSTI Identifier:
1308585
DOI:
https://doi.org/10.17188/1308585

Citation Formats

The Materials Project. Materials Data on Si6BiO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308585.
The Materials Project. Materials Data on Si6BiO14 by Materials Project. United States. doi:https://doi.org/10.17188/1308585
The Materials Project. 2020. "Materials Data on Si6BiO14 by Materials Project". United States. doi:https://doi.org/10.17188/1308585. https://www.osti.gov/servlets/purl/1308585. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308585,
title = {Materials Data on Si6BiO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Si6BiO14 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Si and one Bi atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Si and two equivalent Bi atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.},
doi = {10.17188/1308585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}