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Title: Materials Data on Ca2SiO5 by Materials Project

Abstract

Ca2SiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two 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 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O ismore » bonded in a 5-coordinate geometry to four Ca and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182212
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; Ca2SiO5; Ca-O-Si
OSTI Identifier:
1654780
DOI:
https://doi.org/10.17188/1654780

Citation Formats

The Materials Project. Materials Data on Ca2SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654780.
The Materials Project. Materials Data on Ca2SiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1654780
The Materials Project. 2020. "Materials Data on Ca2SiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1654780. https://www.osti.gov/servlets/purl/1654780. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1654780,
title = {Materials Data on Ca2SiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two 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 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ca and one Si atom.},
doi = {10.17188/1654780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}