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Title: Materials Data on CaYAl3O7 by Materials Project

Abstract

CaYAl3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.05 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent Al3+ sites. In the first 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 1.75–1.78 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 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Al3+ atom to form distorted OCa2YAl tetrahedra that share corners with four OCa2YAl tetrahedra and an edgeedge with one OCaYAl2 tetrahedra. In the second O2-more » site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OCaYAl2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1227119
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; CaYAl3O7; Al-Ca-O-Y
OSTI Identifier:
1705549
DOI:
https://doi.org/10.17188/1705549

Citation Formats

The Materials Project. Materials Data on CaYAl3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705549.
The Materials Project. Materials Data on CaYAl3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1705549
The Materials Project. 2020. "Materials Data on CaYAl3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1705549. https://www.osti.gov/servlets/purl/1705549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705549,
title = {Materials Data on CaYAl3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaYAl3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.05 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent Al3+ sites. In the first 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 1.75–1.78 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 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Al3+ atom to form distorted OCa2YAl tetrahedra that share corners with four OCa2YAl tetrahedra and an edgeedge with one OCaYAl2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OCaYAl2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms.},
doi = {10.17188/1705549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}