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Title: Materials Data on Ca11Si4SO18 by Materials Project

Abstract

Ca11Si4SO18 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.19–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.25 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.07 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65more » Å) and two longer (1.66 Å) Si–O bond length. S2- is bonded in a body-centered cubic geometry to eight Ca2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-555508
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; Ca11Si4SO18; Ca-O-S-Si
OSTI Identifier:
1268844
DOI:
10.17188/1268844

Citation Formats

The Materials Project. Materials Data on Ca11Si4SO18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268844.
The Materials Project. Materials Data on Ca11Si4SO18 by Materials Project. United States. doi:10.17188/1268844.
The Materials Project. 2020. "Materials Data on Ca11Si4SO18 by Materials Project". United States. doi:10.17188/1268844. https://www.osti.gov/servlets/purl/1268844. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268844,
title = {Materials Data on Ca11Si4SO18 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca11Si4SO18 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.19–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.25 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.07 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. S2- is bonded in a body-centered cubic geometry to eight Ca2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1268844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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