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Title: Materials Data on Dy3CrS6 by Materials Project

Abstract

Dy3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.95 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Dy–S bond distances ranging from 2.72–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.47 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6more » octahedra that share corners with two equivalent DyS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.49 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Cr3+ atom to form distorted SDy3Cr trigonal pyramids that share corners with two equivalent SDy4Cr square pyramids, corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, and a faceface with one SDy5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4Cr square pyramids, a cornercorner with one SDy3Cr2 trigonal bipyramid, corners with two equivalent SDy3Cr trigonal pyramids, an edgeedge with one SDy4Cr square pyramid, edges with four SDy5 trigonal bipyramids, and a faceface with one SDy3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Dy3+ and one Cr3+ atom to form distorted SDy4Cr square pyramids that share a cornercorner with one SDy4Cr square pyramid, corners with four equivalent SDy5 trigonal bipyramids, corners with two equivalent SDy3Cr trigonal pyramids, edges with two equivalent SDy4Cr square pyramids, and edges with five SDy5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent Cr3+ atoms to form distorted SDy3Cr2 trigonal bipyramids that share corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, edges with four equivalent SDy4Cr square pyramids, and edges with three SDy3Cr2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1212952
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; Dy3CrS6; Cr-Dy-S
OSTI Identifier:
1685399
DOI:
https://doi.org/10.17188/1685399

Citation Formats

The Materials Project. Materials Data on Dy3CrS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685399.
The Materials Project. Materials Data on Dy3CrS6 by Materials Project. United States. doi:https://doi.org/10.17188/1685399
The Materials Project. 2020. "Materials Data on Dy3CrS6 by Materials Project". United States. doi:https://doi.org/10.17188/1685399. https://www.osti.gov/servlets/purl/1685399. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685399,
title = {Materials Data on Dy3CrS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.95 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Dy–S bond distances ranging from 2.72–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.47 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent DyS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.49 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Cr3+ atom to form distorted SDy3Cr trigonal pyramids that share corners with two equivalent SDy4Cr square pyramids, corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, and a faceface with one SDy5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4Cr square pyramids, a cornercorner with one SDy3Cr2 trigonal bipyramid, corners with two equivalent SDy3Cr trigonal pyramids, an edgeedge with one SDy4Cr square pyramid, edges with four SDy5 trigonal bipyramids, and a faceface with one SDy3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Dy3+ and one Cr3+ atom to form distorted SDy4Cr square pyramids that share a cornercorner with one SDy4Cr square pyramid, corners with four equivalent SDy5 trigonal bipyramids, corners with two equivalent SDy3Cr trigonal pyramids, edges with two equivalent SDy4Cr square pyramids, and edges with five SDy5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent Cr3+ atoms to form distorted SDy3Cr2 trigonal bipyramids that share corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, edges with four equivalent SDy4Cr square pyramids, and edges with three SDy3Cr2 trigonal bipyramids.},
doi = {10.17188/1685399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}