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Title: Materials Data on Cs3AlO3 by Materials Project

Abstract

Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.24 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bondedmore » to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-562441
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; Cs3AlO3; Al-Cs-O
OSTI Identifier:
1272344
DOI:
https://doi.org/10.17188/1272344

Citation Formats

The Materials Project. Materials Data on Cs3AlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272344.
The Materials Project. Materials Data on Cs3AlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1272344
The Materials Project. 2020. "Materials Data on Cs3AlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1272344. https://www.osti.gov/servlets/purl/1272344. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272344,
title = {Materials Data on Cs3AlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.24 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.},
doi = {10.17188/1272344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}