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Title: Materials Data on Lu3CrS6 by Materials Project

Abstract

Lu3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–2.90 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.01 Å. In the third Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Lu–S bond distances ranging from 2.67–2.80 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 LuS7 pentagonal bipyramids. There are two shorter (2.40 Å) and four longer (2.44 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 LuS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.34 Å) and four longer (2.48 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 Lu3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Cr3+ atom to form distorted SLu3Cr trigonal pyramids that share corners with two equivalent SLu4Cr square pyramids, corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, and a faceface with one SLu5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Lu3+ atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent SLu4Cr square pyramids, a cornercorner with one SLu3Cr2 trigonal bipyramid, corners with two equivalent SLu3Cr trigonal pyramids, an edgeedge with one SLu4Cr square pyramid, edges with four SLu5 trigonal bipyramids, and a faceface with one SLu3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Lu3+ and one Cr3+ atom to form distorted SLu4Cr square pyramids that share a cornercorner with one SLu4Cr square pyramid, corners with four equivalent SLu5 trigonal bipyramids, corners with two equivalent SLu3Cr trigonal pyramids, edges with two equivalent SLu4Cr square pyramids, and edges with five SLu5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Cr3+ atoms to form distorted SLu3Cr2 trigonal bipyramids that share corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, edges with four equivalent SLu4Cr square pyramids, and edges with three SLu3Cr2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1210964
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; Lu3CrS6; Cr-Lu-S
OSTI Identifier:
1706818
DOI:
https://doi.org/10.17188/1706818

Citation Formats

The Materials Project. Materials Data on Lu3CrS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706818.
The Materials Project. Materials Data on Lu3CrS6 by Materials Project. United States. doi:https://doi.org/10.17188/1706818
The Materials Project. 2020. "Materials Data on Lu3CrS6 by Materials Project". United States. doi:https://doi.org/10.17188/1706818. https://www.osti.gov/servlets/purl/1706818. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1706818,
title = {Materials Data on Lu3CrS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–2.90 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.01 Å. In the third Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Lu–S bond distances ranging from 2.67–2.80 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 LuS7 pentagonal bipyramids. There are two shorter (2.40 Å) and four longer (2.44 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 LuS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.34 Å) and four longer (2.48 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 Lu3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Cr3+ atom to form distorted SLu3Cr trigonal pyramids that share corners with two equivalent SLu4Cr square pyramids, corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, and a faceface with one SLu5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Lu3+ atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent SLu4Cr square pyramids, a cornercorner with one SLu3Cr2 trigonal bipyramid, corners with two equivalent SLu3Cr trigonal pyramids, an edgeedge with one SLu4Cr square pyramid, edges with four SLu5 trigonal bipyramids, and a faceface with one SLu3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Lu3+ and one Cr3+ atom to form distorted SLu4Cr square pyramids that share a cornercorner with one SLu4Cr square pyramid, corners with four equivalent SLu5 trigonal bipyramids, corners with two equivalent SLu3Cr trigonal pyramids, edges with two equivalent SLu4Cr square pyramids, and edges with five SLu5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Cr3+ atoms to form distorted SLu3Cr2 trigonal bipyramids that share corners with five SLu5 trigonal bipyramids, corners with three equivalent SLu3Cr trigonal pyramids, edges with four equivalent SLu4Cr square pyramids, and edges with three SLu3Cr2 trigonal bipyramids.},
doi = {10.17188/1706818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}