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Title: Materials Data on Lu3InS6 by Materials Project

Abstract

Lu3InS6 crystallizes in the orthorhombic P2_12_12 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 2.75–2.88 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 2.70–3.00 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 InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–S bond distances ranging from 2.69–2.87 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 LuS7 pentagonal bipyramids. All In–S bond lengths are 2.60 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with twomore » equivalent LuS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.09 Å. 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 to three Lu3+ and two equivalent In3+ atoms to form distorted SLu3In2 trigonal bipyramids that share corners with four equivalent SLu3In2 trigonal bipyramids, corners with three equivalent SLu3In trigonal pyramids, edges with four equivalent SLu4In square pyramids, and an edgeedge with one SLu3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Lu3+ and one In3+ atom to form distorted SLu4In square pyramids that share a cornercorner with one SLu4In square pyramid, corners with two equivalent SLu3In trigonal pyramids, edges with two equivalent SLu4In square pyramids, and edges with four equivalent SLu3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and one In3+ atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent SLu4In square pyramids, corners with three equivalent SLu3In2 trigonal bipyramids, and corners with three equivalent SLu3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1197390
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; Lu3InS6; In-Lu-S
OSTI Identifier:
1673010
DOI:
10.17188/1673010

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Lu3InS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1673010.
Persson, Kristin, & Project, Materials. Materials Data on Lu3InS6 by Materials Project. United States. doi:10.17188/1673010.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Lu3InS6 by Materials Project". United States. doi:10.17188/1673010. https://www.osti.gov/servlets/purl/1673010. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1673010,
title = {Materials Data on Lu3InS6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Lu3InS6 crystallizes in the orthorhombic P2_12_12 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 2.75–2.88 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 2.70–3.00 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 InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–S bond distances ranging from 2.69–2.87 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 LuS7 pentagonal bipyramids. All In–S bond lengths are 2.60 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.09 Å. 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 to three Lu3+ and two equivalent In3+ atoms to form distorted SLu3In2 trigonal bipyramids that share corners with four equivalent SLu3In2 trigonal bipyramids, corners with three equivalent SLu3In trigonal pyramids, edges with four equivalent SLu4In square pyramids, and an edgeedge with one SLu3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Lu3+ and one In3+ atom to form distorted SLu4In square pyramids that share a cornercorner with one SLu4In square pyramid, corners with two equivalent SLu3In trigonal pyramids, edges with two equivalent SLu4In square pyramids, and edges with four equivalent SLu3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and one In3+ atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent SLu4In square pyramids, corners with three equivalent SLu3In2 trigonal bipyramids, and corners with three equivalent SLu3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms.},
doi = {10.17188/1673010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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