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Title: Materials Data on Ca2Si3O11 by Materials Project

Abstract

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two oxygen molecules, two water molecules, and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are three inequivalent Si sites. In the first 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 1.63–1.65 Å. 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 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bondedmore » in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.« less

Publication Date:
Other Number(s):
mp-1182622
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; Ca2Si3O11; Ca-O-Si
OSTI Identifier:
1676976
DOI:
https://doi.org/10.17188/1676976

Citation Formats

The Materials Project. Materials Data on Ca2Si3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676976.
The Materials Project. Materials Data on Ca2Si3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1676976
The Materials Project. 2020. "Materials Data on Ca2Si3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1676976. https://www.osti.gov/servlets/purl/1676976. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1676976,
title = {Materials Data on Ca2Si3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two oxygen molecules, two water molecules, and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are three inequivalent Si sites. In the first 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 1.63–1.65 Å. 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 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.},
doi = {10.17188/1676976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}