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Title: Materials Data on MoSO6 by Materials Project

Abstract

MoSO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.32 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.34 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.33 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.37 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.36 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bondedmore » in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-704102
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Mo-O-S; MoSO6; crystal structure
OSTI Identifier:
1285666
DOI:
https://doi.org/10.17188/1285666

Citation Formats

Materials Data on MoSO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1285666.
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Materials Data on MoSO6 by Materials Project. United States. doi:https://doi.org/10.17188/1285666
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2019. "Materials Data on MoSO6 by Materials Project". United States. doi:https://doi.org/10.17188/1285666. https://www.osti.gov/servlets/purl/1285666. Pub date:Thu Nov 14 23:00:00 EST 2019
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@article{osti_1285666,
title = {Materials Data on MoSO6 by Materials Project},
abstractNote = {MoSO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.32 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.34 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.33 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.37 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.36 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom.},
doi = {10.17188/1285666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}
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DOI: https://doi.org/10.17188/1285666
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