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Title: Materials Data on Sr2Al6O11 by Materials Project

Abstract

Sr2Al6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging frommore » 1.92–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (2.03 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30906
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; Sr2Al6O11; Al-O-Sr
OSTI Identifier:
1205254
DOI:
https://doi.org/10.17188/1205254

Citation Formats

The Materials Project. Materials Data on Sr2Al6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205254.
The Materials Project. Materials Data on Sr2Al6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1205254
The Materials Project. 2020. "Materials Data on Sr2Al6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1205254. https://www.osti.gov/servlets/purl/1205254. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1205254,
title = {Materials Data on Sr2Al6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Al6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (2.03 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.},
doi = {10.17188/1205254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}