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Title: Materials Data on LiY4Ti4(S2O5)2 by Materials Project

Abstract

LiY4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.93 Å. There are a spread of Y–O bond distances ranging from 2.42–2.50 Å. Ti+3.75+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.75+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the fourth O2-more » site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-756557
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; LiY4Ti4(S2O5)2; Li-O-S-Ti-Y
OSTI Identifier:
1290555
DOI:
https://doi.org/10.17188/1290555

Citation Formats

The Materials Project. Materials Data on LiY4Ti4(S2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290555.
The Materials Project. Materials Data on LiY4Ti4(S2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290555
The Materials Project. 2020. "Materials Data on LiY4Ti4(S2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290555. https://www.osti.gov/servlets/purl/1290555. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290555,
title = {Materials Data on LiY4Ti4(S2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiY4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.93 Å. There are a spread of Y–O bond distances ranging from 2.42–2.50 Å. Ti+3.75+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.75+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms.},
doi = {10.17188/1290555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}