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Title: Materials Data on SrAl2(SiO4)2 by Materials Project

Abstract

SrAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.30–3.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.72 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+,more » one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645842
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; SrAl2(SiO4)2; Al-O-Si-Sr
OSTI Identifier:
1280587
DOI:
10.17188/1280587

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrAl2(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280587.
Persson, Kristin, & Project, Materials. Materials Data on SrAl2(SiO4)2 by Materials Project. United States. doi:10.17188/1280587.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrAl2(SiO4)2 by Materials Project". United States. doi:10.17188/1280587. https://www.osti.gov/servlets/purl/1280587. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280587,
title = {Materials Data on SrAl2(SiO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.30–3.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.72 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1280587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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