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Title: Materials Data on Dy4FeS7 by Materials Project

Abstract

Dy4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.24 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.08 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, a cornercorner with one FeS6 octahedra, and edges with two equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Dy–S bond distances ranging from 2.68–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent FeS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Dy–S bond distances ranging from 2.67–2.80 Å. Fe2+ is bonded to six S2-more » atoms to form FeS6 octahedra that share corners with three DyS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with three equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Fe–S bond distances ranging from 2.34–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Dy3+ and one Fe2+ atom to form distorted SDy4Fe trigonal bipyramids that share corners with five SDy3Fe tetrahedra, edges with two equivalent SDy3Fe2 square pyramids, an edgeedge with one SDy4 tetrahedra, and edges with two equivalent SDy4Fe trigonal bipyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form SDy3Fe2 square pyramids that share corners with five SDy3Fe tetrahedra, edges with two equivalent SDy3Fe2 square pyramids, an edgeedge with one SDy3Fe tetrahedra, and edges with two equivalent SDy4Fe trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and one Fe2+ atom to form distorted SDy3Fe tetrahedra that share corners with four equivalent SDy3Fe2 square pyramids, corners with three SDy3Fe tetrahedra, a cornercorner with one SDy4Fe trigonal bipyramid, and an edgeedge with one SDy3Fe2 square pyramid. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share a cornercorner with one SDy3Fe2 square pyramid, corners with three SDy3Fe tetrahedra, corners with four equivalent SDy4Fe trigonal bipyramids, and an edgeedge with one SDy4Fe trigonal bipyramid. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-1225468
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; Dy4FeS7; Dy-Fe-S
OSTI Identifier:
1694525
DOI:
https://doi.org/10.17188/1694525

Citation Formats

The Materials Project. Materials Data on Dy4FeS7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694525.
The Materials Project. Materials Data on Dy4FeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1694525
The Materials Project. 2019. "Materials Data on Dy4FeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1694525. https://www.osti.gov/servlets/purl/1694525. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1694525,
title = {Materials Data on Dy4FeS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.24 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.08 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, a cornercorner with one FeS6 octahedra, and edges with two equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Dy–S bond distances ranging from 2.68–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent FeS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Dy–S bond distances ranging from 2.67–2.80 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three DyS6 octahedra, edges with two equivalent FeS6 octahedra, and edges with three equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Fe–S bond distances ranging from 2.34–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Dy3+ and one Fe2+ atom to form distorted SDy4Fe trigonal bipyramids that share corners with five SDy3Fe tetrahedra, edges with two equivalent SDy3Fe2 square pyramids, an edgeedge with one SDy4 tetrahedra, and edges with two equivalent SDy4Fe trigonal bipyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form SDy3Fe2 square pyramids that share corners with five SDy3Fe tetrahedra, edges with two equivalent SDy3Fe2 square pyramids, an edgeedge with one SDy3Fe tetrahedra, and edges with two equivalent SDy4Fe trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and one Fe2+ atom to form distorted SDy3Fe tetrahedra that share corners with four equivalent SDy3Fe2 square pyramids, corners with three SDy3Fe tetrahedra, a cornercorner with one SDy4Fe trigonal bipyramid, and an edgeedge with one SDy3Fe2 square pyramid. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share a cornercorner with one SDy3Fe2 square pyramid, corners with three SDy3Fe tetrahedra, corners with four equivalent SDy4Fe trigonal bipyramids, and an edgeedge with one SDy4Fe trigonal bipyramid. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1694525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}