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Title: Materials Data on KY2Ti2S2O5 by Materials Project

Abstract

KY2Ti2S2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.47 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.98 Å. All Y–O bond lengths are 2.31 Å. Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (1.99 Å) Ti–O bond length. S2- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Y3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6847
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; KY2Ti2S2O5; K-O-S-Ti-Y
OSTI Identifier:
1283968
DOI:
10.17188/1283968

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KY2Ti2S2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283968.
Persson, Kristin, & Project, Materials. Materials Data on KY2Ti2S2O5 by Materials Project. United States. doi:10.17188/1283968.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KY2Ti2S2O5 by Materials Project". United States. doi:10.17188/1283968. https://www.osti.gov/servlets/purl/1283968. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1283968,
title = {Materials Data on KY2Ti2S2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KY2Ti2S2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.47 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.98 Å. All Y–O bond lengths are 2.31 Å. Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (1.99 Å) Ti–O bond length. S2- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Y3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.},
doi = {10.17188/1283968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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