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Title: Materials Data on Ca3SiO by Materials Project

Abstract

Ca3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.10–3.34 Å. Both Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.43 Å. Both Ca–O bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 13°.

Publication Date:
Other Number(s):
mp-11649
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; Ca3SiO; Ca-O-Si
OSTI Identifier:
1188126
DOI:
https://doi.org/10.17188/1188126

Citation Formats

The Materials Project. Materials Data on Ca3SiO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188126.
The Materials Project. Materials Data on Ca3SiO by Materials Project. United States. doi:https://doi.org/10.17188/1188126
The Materials Project. 2020. "Materials Data on Ca3SiO by Materials Project". United States. doi:https://doi.org/10.17188/1188126. https://www.osti.gov/servlets/purl/1188126. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1188126,
title = {Materials Data on Ca3SiO by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.10–3.34 Å. Both Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.43 Å. Both Ca–O bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 13°.},
doi = {10.17188/1188126},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}