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Title: Materials Data on Mg8SiW9O49 by Materials Project

Abstract

MgO6Mg7W9SiO43 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four magnesium;dihydroxide;tetrahydrate molecules and one Mg7W9SiO43 framework. In the Mg7W9SiO43 framework, there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. In the fifth Mg site, Mg is bonded to five Omore » atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.15 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.17 Å. In the seventh Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. There are nine inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.41 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.42 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.39 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.42 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.40 Å. In the sixth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.43 Å. In the seventh W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.36 Å. In the eighth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.38 Å. In the ninth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.37 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are forty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the ninth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the tenth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mg atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mg atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a bent 150 degrees geometry to two W atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181300
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; Mg8SiW9O49; Mg-O-Si-W
OSTI Identifier:
1705594
DOI:
https://doi.org/10.17188/1705594

Citation Formats

The Materials Project. Materials Data on Mg8SiW9O49 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705594.
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The Materials Project. Materials Data on Mg8SiW9O49 by Materials Project. United States. doi:https://doi.org/10.17188/1705594
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The Materials Project. 2019. "Materials Data on Mg8SiW9O49 by Materials Project". United States. doi:https://doi.org/10.17188/1705594. https://www.osti.gov/servlets/purl/1705594. Pub date:Fri Jan 11 00:00:00 EST 2019
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@article{osti_1705594,
title = {Materials Data on Mg8SiW9O49 by Materials Project},
author = {The Materials Project},
abstractNote = {MgO6Mg7W9SiO43 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four magnesium;dihydroxide;tetrahydrate molecules and one Mg7W9SiO43 framework. In the Mg7W9SiO43 framework, there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the fourth Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. In the fifth Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.15 Å. In the sixth Mg site, Mg is bonded to five O atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.17 Å. In the seventh Mg site, Mg is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. There are nine inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.41 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.42 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.39 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.42 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.40 Å. In the sixth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.43 Å. In the seventh W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.36 Å. In the eighth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.38 Å. In the ninth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.37 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.63 Å) and three longer (1.67 Å) Si–O bond length. There are forty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the ninth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the tenth O site, O is bonded in a T-shaped geometry to three Mg atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mg atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mg atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a bent 150 degrees geometry to two W atoms.},
doi = {10.17188/1705594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1705594
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