DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaMg(SiO3)2 by Materials Project

Abstract

CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Mg–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-562517
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; CaMg(SiO3)2; Ca-Mg-O-Si
OSTI Identifier:
1272355
DOI:
https://doi.org/10.17188/1272355

Citation Formats

The Materials Project. Materials Data on CaMg(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272355.
The Materials Project. Materials Data on CaMg(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1272355
The Materials Project. 2020. "Materials Data on CaMg(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1272355. https://www.osti.gov/servlets/purl/1272355. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1272355,
title = {Materials Data on CaMg(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Mg–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom.},
doi = {10.17188/1272355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}