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Title: Materials Data on CaGdAlO4 by Materials Project

Abstract

CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Inmore » the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.« less

Publication Date:
Other Number(s):
mp-1227092
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; CaGdAlO4; Al-Ca-Gd-O
OSTI Identifier:
1656248
DOI:
https://doi.org/10.17188/1656248

Citation Formats

The Materials Project. Materials Data on CaGdAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656248.
The Materials Project. Materials Data on CaGdAlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1656248
The Materials Project. 2020. "Materials Data on CaGdAlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1656248. https://www.osti.gov/servlets/purl/1656248. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1656248,
title = {Materials Data on CaGdAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.},
doi = {10.17188/1656248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}