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Title: Materials Data on Mg16Si8HO32 by Materials Project

Abstract

Mg16Si8HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedramore » that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.01 Å. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Mg–O bond lengths. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.34 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. All Si–O bond lengths are 1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.67–1.72 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.65–1.78 Å. H is bonded in a distorted single-bond geometry to one Mg and two O atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mg, one Si, and one H atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707521
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; Mg16Si8HO32; H-Mg-O-Si
OSTI Identifier:
1286440
DOI:
10.17188/1286440

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg16Si8HO32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286440.
Persson, Kristin, & Project, Materials. Materials Data on Mg16Si8HO32 by Materials Project. United States. doi:10.17188/1286440.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg16Si8HO32 by Materials Project". United States. doi:10.17188/1286440. https://www.osti.gov/servlets/purl/1286440. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286440,
title = {Materials Data on Mg16Si8HO32 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg16Si8HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.01 Å. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are one shorter (2.10 Å) and five longer (2.11 Å) Mg–O bond lengths. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.34 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. All Si–O bond lengths are 1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.69 Å) and one longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.67–1.72 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.65–1.78 Å. H is bonded in a distorted single-bond geometry to one Mg and two O atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mg, one Si, and one H atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.},
doi = {10.17188/1286440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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