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Title: Materials Data on Tm3InS6 by Materials Project

Abstract

Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.76–2.88 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.01 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.88 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 TmS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.60–2.62 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.16 Å. There aremore » six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent In3+ atoms to form distorted STm3In2 trigonal bipyramids that share corners with four equivalent STm3In2 trigonal bipyramids, corners with three equivalent STm3In trigonal pyramids, edges with four equivalent STm4In square pyramids, and an edgeedge with one STm3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tm3+ and one In3+ atom to form distorted STm4In square pyramids that share a cornercorner with one STm4In square pyramid, corners with two equivalent STm3In trigonal pyramids, edges with two equivalent STm4In square pyramids, and edges with four equivalent STm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one In3+ atom to form distorted STm3In trigonal pyramids that share corners with two equivalent STm4In square pyramids, corners with three equivalent STm3In2 trigonal bipyramids, and corners with three equivalent STm3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.« less

Publication Date:
Other Number(s):
mp-1203475
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; Tm3InS6; In-S-Tm
OSTI Identifier:
1667194
DOI:
https://doi.org/10.17188/1667194

Citation Formats

The Materials Project. Materials Data on Tm3InS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667194.
The Materials Project. Materials Data on Tm3InS6 by Materials Project. United States. doi:https://doi.org/10.17188/1667194
The Materials Project. 2020. "Materials Data on Tm3InS6 by Materials Project". United States. doi:https://doi.org/10.17188/1667194. https://www.osti.gov/servlets/purl/1667194. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1667194,
title = {Materials Data on Tm3InS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.76–2.88 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.01 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.88 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 TmS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.60–2.62 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent In3+ atoms to form distorted STm3In2 trigonal bipyramids that share corners with four equivalent STm3In2 trigonal bipyramids, corners with three equivalent STm3In trigonal pyramids, edges with four equivalent STm4In square pyramids, and an edgeedge with one STm3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tm3+ and one In3+ atom to form distorted STm4In square pyramids that share a cornercorner with one STm4In square pyramid, corners with two equivalent STm3In trigonal pyramids, edges with two equivalent STm4In square pyramids, and edges with four equivalent STm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one In3+ atom to form distorted STm3In trigonal pyramids that share corners with two equivalent STm4In square pyramids, corners with three equivalent STm3In2 trigonal bipyramids, and corners with three equivalent STm3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.},
doi = {10.17188/1667194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}