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Title: Materials Data on Dy3GaFeS7 by Materials Project

Abstract

Dy3FeGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.72–2.97 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.34 Å) and three longer (2.39 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.27 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site,more » S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Fe2+ atoms to form distorted SDy3Fe2 square pyramids that share corners with two equivalent SDy3Fe2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Fe2 square pyramids, and faces with two equivalent SDy3Fe2 square pyramids.« less

Publication Date:
Other Number(s):
mp-1192184
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; Dy3GaFeS7; Dy-Fe-Ga-S
OSTI Identifier:
1726822
DOI:
https://doi.org/10.17188/1726822

Citation Formats

The Materials Project. Materials Data on Dy3GaFeS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726822.
The Materials Project. Materials Data on Dy3GaFeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1726822
The Materials Project. 2020. "Materials Data on Dy3GaFeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1726822. https://www.osti.gov/servlets/purl/1726822. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1726822,
title = {Materials Data on Dy3GaFeS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy3FeGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.72–2.97 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.34 Å) and three longer (2.39 Å) Fe–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.27 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Fe2+ atoms to form distorted SDy3Fe2 square pyramids that share corners with two equivalent SDy3Fe2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Fe2 square pyramids, and faces with two equivalent SDy3Fe2 square pyramids.},
doi = {10.17188/1726822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}