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Title: Materials Data on Ca11Al14O32 by Materials Project

Abstract

Ca11Al14O32 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.48 Å. In the seventh Ca2+ site, Ca2+ is bonded in amore » 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 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 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.76 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing 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 corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share a cornercorner with one OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with nine OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-33318
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; Ca11Al14O32; Al-Ca-O
OSTI Identifier:
1206539
DOI:
https://doi.org/10.17188/1206539

Citation Formats

The Materials Project. Materials Data on Ca11Al14O32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206539.
The Materials Project. Materials Data on Ca11Al14O32 by Materials Project. United States. doi:https://doi.org/10.17188/1206539
The Materials Project. 2020. "Materials Data on Ca11Al14O32 by Materials Project". United States. doi:https://doi.org/10.17188/1206539. https://www.osti.gov/servlets/purl/1206539. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1206539,
title = {Materials Data on Ca11Al14O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca11Al14O32 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.48 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 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 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.76 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing 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 corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share a cornercorner with one OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with nine OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids.},
doi = {10.17188/1206539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}