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Title: Materials Data on Ca6Al7O16F by Materials Project

Abstract

Ca6Al7O16F crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three 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 2.37–2.48 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 2.36–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one CaO4F square pyramid and corners with six AlO4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. The Ca–F bond length is 2.32 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75more » Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are four 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 three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two 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 three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three equivalent OCa3Al tetrahedra, corners with six OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-1227337
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; Ca6Al7O16F; Al-Ca-F-O
OSTI Identifier:
1709164
DOI:
https://doi.org/10.17188/1709164

Citation Formats

The Materials Project. Materials Data on Ca6Al7O16F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709164.
The Materials Project. Materials Data on Ca6Al7O16F by Materials Project. United States. doi:https://doi.org/10.17188/1709164
The Materials Project. 2020. "Materials Data on Ca6Al7O16F by Materials Project". United States. doi:https://doi.org/10.17188/1709164. https://www.osti.gov/servlets/purl/1709164. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1709164,
title = {Materials Data on Ca6Al7O16F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Al7O16F crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three 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 2.37–2.48 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 2.36–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one CaO4F square pyramid and corners with six AlO4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. The Ca–F bond length is 2.32 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are four 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 three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two 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 three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three equivalent OCa3Al tetrahedra, corners with six OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.},
doi = {10.17188/1709164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}