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Title: Materials Data on Gd2(SO4)3 by Materials Project

Abstract

Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.87 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.57 Å. In the third S6+ site, S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the secondmore » O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1181523
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Gd2(SO4)3; Gd-O-S
OSTI Identifier:
1681347
DOI:
https://doi.org/10.17188/1681347

Citation Formats

The Materials Project. Materials Data on Gd2(SO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681347.
The Materials Project. Materials Data on Gd2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1681347
The Materials Project. 2019. "Materials Data on Gd2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1681347. https://www.osti.gov/servlets/purl/1681347. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681347,
title = {Materials Data on Gd2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.87 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.57 Å. In the third S6+ site, S6+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two O2- atoms.},
doi = {10.17188/1681347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}