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Title: Materials Data on CaAl2(SiO4)2 by Materials Project

Abstract

CaAl2Si2O8 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.46 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–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 four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1227323
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; CaAl2(SiO4)2; Al-Ca-O-Si
OSTI Identifier:
1711288
DOI:
https://doi.org/10.17188/1711288

Citation Formats

The Materials Project. Materials Data on CaAl2(SiO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711288.
The Materials Project. Materials Data on CaAl2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711288
The Materials Project. 2019. "Materials Data on CaAl2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711288. https://www.osti.gov/servlets/purl/1711288. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1711288,
title = {Materials Data on CaAl2(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2Si2O8 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.46 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–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 four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1711288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}