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Title: Materials Data on Gd4Si2Se3O7 by Materials Project

Abstract

Gd4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.46–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.93 Å) and two longer (2.95 Å) Gd–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Gd–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and twelve O2- atoms. There are eight shorter (3.23 Å) and four longer (3.31 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in amore » 6-coordinate geometry to four equivalent Gd3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom.« less

Publication Date:
Other Number(s):
mp-558965
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; Gd4Si2Se3O7; Gd-O-Se-Si
OSTI Identifier:
1270581
DOI:
https://doi.org/10.17188/1270581

Citation Formats

The Materials Project. Materials Data on Gd4Si2Se3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270581.
The Materials Project. Materials Data on Gd4Si2Se3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270581
The Materials Project. 2020. "Materials Data on Gd4Si2Se3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270581. https://www.osti.gov/servlets/purl/1270581. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270581,
title = {Materials Data on Gd4Si2Se3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.46–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.93 Å) and two longer (2.95 Å) Gd–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Gd–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and twelve O2- atoms. There are eight shorter (3.23 Å) and four longer (3.31 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom.},
doi = {10.17188/1270581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}