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Title: Materials Data on Cs10Si7O9 by Materials Project

Abstract

Cs10Si7O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to one Si and one O atom. The Cs–Si bond length is 4.04 Å. The Cs–O bond length is 2.87 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to two Si and one O atom. There are one shorter (3.61 Å) and one longer (3.72 Å) Cs–Si bond lengths. The Cs–O bond length is 2.92 Å. In the third Cs site, Cs is bonded in a distorted single-bond geometry to three Si and one O atom. There are a spread of Cs–Si bond distances ranging from 3.71–3.86 Å. The Cs–O bond length is 2.91 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.64 Å. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the fifth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.67 Å. There are a spread ofmore » Cs–O bond distances ranging from 2.98–3.13 Å. In the sixth Cs site, Cs is bonded in a 1-coordinate geometry to one Si and six O atoms. The Cs–Si bond length is 4.04 Å. There are a spread of Cs–O bond distances ranging from 2.94–3.55 Å. In the seventh Cs site, Cs is bonded in a 2-coordinate geometry to four Si and two O atoms. There are a spread of Cs–Si bond distances ranging from 3.82–4.14 Å. There are one shorter (3.03 Å) and one longer (3.11 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 1-coordinate geometry to two Si and six O atoms. There are one shorter (3.74 Å) and one longer (4.12 Å) Cs–Si bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to four Si and three O atoms. There are a spread of Cs–Si bond distances ranging from 3.89–4.02 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the tenth Cs site, Cs is bonded in a 2-coordinate geometry to three Si and six O atoms. There are a spread of Cs–Si bond distances ranging from 3.91–3.98 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Cs and three Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Cs and three Si atoms. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-581173
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; Cs10Si7O9; Cs-O-Si
OSTI Identifier:
1276818
DOI:
https://doi.org/10.17188/1276818

Citation Formats

The Materials Project. Materials Data on Cs10Si7O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276818.
The Materials Project. Materials Data on Cs10Si7O9 by Materials Project. United States. doi:https://doi.org/10.17188/1276818
The Materials Project. 2020. "Materials Data on Cs10Si7O9 by Materials Project". United States. doi:https://doi.org/10.17188/1276818. https://www.osti.gov/servlets/purl/1276818. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276818,
title = {Materials Data on Cs10Si7O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs10Si7O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to one Si and one O atom. The Cs–Si bond length is 4.04 Å. The Cs–O bond length is 2.87 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to two Si and one O atom. There are one shorter (3.61 Å) and one longer (3.72 Å) Cs–Si bond lengths. The Cs–O bond length is 2.92 Å. In the third Cs site, Cs is bonded in a distorted single-bond geometry to three Si and one O atom. There are a spread of Cs–Si bond distances ranging from 3.71–3.86 Å. The Cs–O bond length is 2.91 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.64 Å. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the fifth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.67 Å. There are a spread of Cs–O bond distances ranging from 2.98–3.13 Å. In the sixth Cs site, Cs is bonded in a 1-coordinate geometry to one Si and six O atoms. The Cs–Si bond length is 4.04 Å. There are a spread of Cs–O bond distances ranging from 2.94–3.55 Å. In the seventh Cs site, Cs is bonded in a 2-coordinate geometry to four Si and two O atoms. There are a spread of Cs–Si bond distances ranging from 3.82–4.14 Å. There are one shorter (3.03 Å) and one longer (3.11 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 1-coordinate geometry to two Si and six O atoms. There are one shorter (3.74 Å) and one longer (4.12 Å) Cs–Si bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to four Si and three O atoms. There are a spread of Cs–Si bond distances ranging from 3.89–4.02 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the tenth Cs site, Cs is bonded in a 2-coordinate geometry to three Si and six O atoms. There are a spread of Cs–Si bond distances ranging from 3.91–3.98 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Cs and three Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Cs and three Si atoms. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms.},
doi = {10.17188/1276818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}