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Title: Materials Data on Gd4Ti(SeO)4 by Materials Project

Abstract

Gd4TiSe4O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.08–3.22 Å. There are one shorter (2.27 Å) and two longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.06 Å) and two longer (3.28 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.27–2.44 Å. Ti4+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Ti–Se bond lengths are 2.66 Å. Both Ti–O bond lengths are 1.91 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms tomore » form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra.« less

Publication Date:
Other Number(s):
mp-554519
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; Gd4Ti(SeO)4; Gd-O-Se-Ti
OSTI Identifier:
1267934
DOI:
10.17188/1267934

Citation Formats

The Materials Project. Materials Data on Gd4Ti(SeO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267934.
The Materials Project. Materials Data on Gd4Ti(SeO)4 by Materials Project. United States. doi:10.17188/1267934.
The Materials Project. 2020. "Materials Data on Gd4Ti(SeO)4 by Materials Project". United States. doi:10.17188/1267934. https://www.osti.gov/servlets/purl/1267934. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267934,
title = {Materials Data on Gd4Ti(SeO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd4TiSe4O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.08–3.22 Å. There are one shorter (2.27 Å) and two longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.06 Å) and two longer (3.28 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.27–2.44 Å. Ti4+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Ti–Se bond lengths are 2.66 Å. Both Ti–O bond lengths are 1.91 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra.},
doi = {10.17188/1267934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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