Materials Data on Ca3(SiO5)2 by Materials Project
Abstract
Ca3(SiO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the third 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 2.33–2.90 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the second O site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194249
- 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; Ca3(SiO5)2; Ca-O-Si
- OSTI Identifier:
- 1680835
- DOI:
- https://doi.org/10.17188/1680835
Citation Formats
The Materials Project. Materials Data on Ca3(SiO5)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1680835.
The Materials Project. Materials Data on Ca3(SiO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680835
The Materials Project. 2019.
"Materials Data on Ca3(SiO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680835. https://www.osti.gov/servlets/purl/1680835. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680835,
title = {Materials Data on Ca3(SiO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(SiO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the third 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 2.33–2.90 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. 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 in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom.},
doi = {10.17188/1680835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}