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Title: Materials Data on Gd3InS6 by Materials Project

Abstract

Gd3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.75–2.94 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. All In–S bond lengths are 2.63 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalentmore » GdS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.75 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with seven SGd3In2 trigonal bipyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with two equivalent SGd4In square pyramids, corners with five SGd3In2 trigonal bipyramids, an edgeedge with one SGd4In square pyramid, and edges with three equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In2 trigonal bipyramids, edges with two equivalent SGd4In square pyramids, and edges with five SGd3In2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1200532
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; Gd3InS6; Gd-In-S
OSTI Identifier:
1744886
DOI:
https://doi.org/10.17188/1744886

Citation Formats

The Materials Project. Materials Data on Gd3InS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744886.
The Materials Project. Materials Data on Gd3InS6 by Materials Project. United States. doi:https://doi.org/10.17188/1744886
The Materials Project. 2020. "Materials Data on Gd3InS6 by Materials Project". United States. doi:https://doi.org/10.17188/1744886. https://www.osti.gov/servlets/purl/1744886. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744886,
title = {Materials Data on Gd3InS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.75–2.94 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. All In–S bond lengths are 2.63 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.75 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with seven SGd3In2 trigonal bipyramids, edges with four equivalent SGd4In square pyramids, and an edgeedge with one SGd3In2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three Gd3+ and two equivalent In3+ atoms to form distorted SGd3In2 trigonal bipyramids that share corners with two equivalent SGd4In square pyramids, corners with five SGd3In2 trigonal bipyramids, an edgeedge with one SGd4In square pyramid, and edges with three equivalent SGd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded to four Gd3+ and one In3+ atom to form distorted SGd4In square pyramids that share a cornercorner with one SGd4In square pyramid, corners with two equivalent SGd3In2 trigonal bipyramids, edges with two equivalent SGd4In square pyramids, and edges with five SGd3In2 trigonal bipyramids.},
doi = {10.17188/1744886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}