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Title: Materials Data on Si(Bi3O5)5 by Materials Project

Abstract

Si(Bi3O5)5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six BiO5 square pyramids. There is one shorter (1.66 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine BiO5 square pyramids. There is three shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. There are twenty inequivalent Bi+3.07+ sites. In the first Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with onemore » BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. In the second Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the third Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the fourth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the fifth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. In the sixth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the seventh Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the eighth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the ninth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.67 Å. In the tenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the twelfth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the thirteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the fourteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the fifteenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the sixteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the seventeenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the eighteenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the nineteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the twentieth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.07+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.07+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirty-ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686175
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; Si(Bi3O5)5; Bi-O-Si
OSTI Identifier:
1284300
DOI:
10.17188/1284300

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si(Bi3O5)5 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1284300.
Persson, Kristin, & Project, Materials. Materials Data on Si(Bi3O5)5 by Materials Project. United States. doi:10.17188/1284300.
Persson, Kristin, and Project, Materials. 2016. "Materials Data on Si(Bi3O5)5 by Materials Project". United States. doi:10.17188/1284300. https://www.osti.gov/servlets/purl/1284300. Pub date:Sun Jul 03 00:00:00 EDT 2016
@article{osti_1284300,
title = {Materials Data on Si(Bi3O5)5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si(Bi3O5)5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six BiO5 square pyramids. There is one shorter (1.66 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO5 square pyramids. All Si–O bond lengths are 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine BiO5 square pyramids. There is three shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. There are twenty inequivalent Bi+3.07+ sites. In the first Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. In the second Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the third Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the fourth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the fifth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. In the sixth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the seventh Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the eighth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the ninth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.67 Å. In the tenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the twelfth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.70 Å. In the thirteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the fourteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the fifteenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the sixteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the seventeenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the eighteenth Bi+3.07+ site, Bi+3.07+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the nineteenth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the twentieth Bi+3.07+ site, Bi+3.07+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.07+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.07+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.07+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.07+ atoms. In the thirty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.07+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.07+ atoms. In the thirty-ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.07+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi+3.07+ atoms.},
doi = {10.17188/1284300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}

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