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Title: Materials Data on CaTi4O8 by Materials Project

Abstract

CaTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.

Publication Date:
Other Number(s):
mvc-14915
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; CaTi4O8; Ca-O-Ti
OSTI Identifier:
1319320
DOI:
https://doi.org/10.17188/1319320

Citation Formats

The Materials Project. Materials Data on CaTi4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319320.
The Materials Project. Materials Data on CaTi4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1319320
The Materials Project. 2020. "Materials Data on CaTi4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1319320. https://www.osti.gov/servlets/purl/1319320. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1319320,
title = {Materials Data on CaTi4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.},
doi = {10.17188/1319320},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}