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Title: Materials Data on CsTiAlO4 by Materials Project

Abstract

CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometrymore » to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1225829
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; CsTiAlO4; Al-Cs-O-Ti
OSTI Identifier:
1679175
DOI:
https://doi.org/10.17188/1679175

Citation Formats

The Materials Project. Materials Data on CsTiAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679175.
The Materials Project. Materials Data on CsTiAlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1679175
The Materials Project. 2020. "Materials Data on CsTiAlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1679175. https://www.osti.gov/servlets/purl/1679175. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1679175,
title = {Materials Data on CsTiAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1679175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}