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Title: Materials Data on Ca3Al2(SiO6)2 by Materials Project

Abstract

Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry tomore » two Ca and one Al atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom.« less

Publication Date:
Other Number(s):
mp-1228003
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; Ca3Al2(SiO6)2; Al-Ca-O-Si
OSTI Identifier:
1726833
DOI:
https://doi.org/10.17188/1726833

Citation Formats

The Materials Project. Materials Data on Ca3Al2(SiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726833.
The Materials Project. Materials Data on Ca3Al2(SiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726833
The Materials Project. 2020. "Materials Data on Ca3Al2(SiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726833. https://www.osti.gov/servlets/purl/1726833. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1726833,
title = {Materials Data on Ca3Al2(SiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom.},
doi = {10.17188/1726833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}