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Title: Materials Data on CsTi6O12 by Materials Project

Abstract

CsTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.95 Å) and four longer (3.29 Å) Cs–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2-more » is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1312082
Report Number(s):
mp-867568
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsTi6O12; Cs-O-Ti

Citation Formats

The Materials Project. Materials Data on CsTi6O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312082.
The Materials Project. Materials Data on CsTi6O12 by Materials Project. United States. https://doi.org/10.17188/1312082
The Materials Project. 2020. "Materials Data on CsTi6O12 by Materials Project". United States. https://doi.org/10.17188/1312082. https://www.osti.gov/servlets/purl/1312082.
@article{osti_1312082,
title = {Materials Data on CsTi6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.95 Å) and four longer (3.29 Å) Cs–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.},
doi = {10.17188/1312082},
url = {https://www.osti.gov/biblio/1312082}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}