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Title: Materials Data on CsMg14SiO16 by Materials Project

Abstract

CsMg14SiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–O bond distances ranging from 2.32–2.59 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.32 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.32 Å. In the third Mg site, Mg is bonded to six O atomsmore » to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mg–O bond distances ranging from 2.11–2.36 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mg–O bond distances ranging from 2.10–2.36 Å. Si is bonded to six O atoms to form distorted SiO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Si–O bond distances ranging from 1.68–2.32 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with ten OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg4Si2 octahedra and edges with eight OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with six OMg4Si2 octahedra and edges with eight OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCs2Mg4 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a 6-coordinate geometry to one Cs, four Mg, and one Si atom. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°.« less

Authors:
Publication Date:
Other Number(s):
mp-1034837
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; CsMg14SiO16; Cs-Mg-O-Si
OSTI Identifier:
1676325
DOI:
https://doi.org/10.17188/1676325

Citation Formats

The Materials Project. Materials Data on CsMg14SiO16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676325.
The Materials Project. Materials Data on CsMg14SiO16 by Materials Project. United States. doi:https://doi.org/10.17188/1676325
The Materials Project. 2019. "Materials Data on CsMg14SiO16 by Materials Project". United States. doi:https://doi.org/10.17188/1676325. https://www.osti.gov/servlets/purl/1676325. Pub date:Tue Oct 22 00:00:00 EDT 2019
@article{osti_1676325,
title = {Materials Data on CsMg14SiO16 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMg14SiO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–O bond distances ranging from 2.32–2.59 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.32 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mg–O bond distances ranging from 2.11–2.36 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Mg–O bond distances ranging from 2.10–2.36 Å. Si is bonded to six O atoms to form distorted SiO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Si–O bond distances ranging from 1.68–2.32 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with ten OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg4Si2 octahedra and edges with eight OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with six OMg4Si2 octahedra and edges with eight OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCs2Mg4 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a 6-coordinate geometry to one Cs, four Mg, and one Si atom. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1676325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}