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Title: Materials Data on Sr12Al14O33 by Materials Project

Abstract

Sr12Al14O33 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with six AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO5 square pyramid and corners with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the sixth Sr2+ site, Sr2+more » is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with four AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Sr2+ atoms.« less

Publication Date:
Other Number(s):
mp-1094063
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; Sr12Al14O33; Al-O-Sr
OSTI Identifier:
1744691
DOI:
https://doi.org/10.17188/1744691

Citation Formats

The Materials Project. Materials Data on Sr12Al14O33 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744691.
The Materials Project. Materials Data on Sr12Al14O33 by Materials Project. United States. doi:https://doi.org/10.17188/1744691
The Materials Project. 2020. "Materials Data on Sr12Al14O33 by Materials Project". United States. doi:https://doi.org/10.17188/1744691. https://www.osti.gov/servlets/purl/1744691. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744691,
title = {Materials Data on Sr12Al14O33 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr12Al14O33 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with six AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO5 square pyramid and corners with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.27–2.63 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with four AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one SrO5 trigonal bipyramid. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO5 square pyramid and corners with three AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with two OSr2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and an edgeedge with one OSr2Al2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with eight OSr2Al2 trigonal pyramids, and an edgeedge with one OSr2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Sr2+ and two Al3+ atoms to form distorted OSr2Al2 trigonal pyramids that share corners with three OSr3Al tetrahedra, corners with three OSr2Al2 trigonal pyramids, an edgeedge with one OSr3Al tetrahedra, and edges with three OSr2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Al3+ atom to form distorted OSr3Al tetrahedra that share corners with three OSr3Al tetrahedra, corners with four OSr2Al2 trigonal pyramids, and edges with three OSr2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Sr2+ atoms.},
doi = {10.17188/1744691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}