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Title: Materials Data on Li2Bi12S4O31 by Materials Project

Abstract

Li2Bi12S4O31 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.83 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.50 Å. In the third Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.87 Å. In the fourth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.76 Å.more » In the fifth Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. In the sixth Bi5+ site, Bi5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the seventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the eighth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.75 Å. In the ninth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.82 Å. In the tenth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. In the eleventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.77 Å. In the twelfth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.85 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the third O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi5+ atoms. In the seventh O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the tenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the twelfth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195369
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; Li2Bi12S4O31; Bi-Li-O-S
OSTI Identifier:
1711283
DOI:
https://doi.org/10.17188/1711283

Citation Formats

The Materials Project. Materials Data on Li2Bi12S4O31 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711283.
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The Materials Project. Materials Data on Li2Bi12S4O31 by Materials Project. United States. doi:https://doi.org/10.17188/1711283
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The Materials Project. 2019. "Materials Data on Li2Bi12S4O31 by Materials Project". United States. doi:https://doi.org/10.17188/1711283. https://www.osti.gov/servlets/purl/1711283. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1711283,
title = {Materials Data on Li2Bi12S4O31 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Bi12S4O31 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.83 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.50 Å. In the third Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.87 Å. In the fourth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.76 Å. In the fifth Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. In the sixth Bi5+ site, Bi5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the seventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the eighth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.75 Å. In the ninth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.82 Å. In the tenth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. In the eleventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.77 Å. In the twelfth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.85 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the third O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi5+ atoms. In the seventh O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the tenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the twelfth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom.},
doi = {10.17188/1711283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1711283
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