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Title: Materials Data on Sc5RuCl9 by Materials Project

Abstract

Sc5RuCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Sc–Ru bond length is 2.57 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.98 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.66 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to three equivalent Ru and three Cl atoms. There are two shorter (2.70 Å) and one longer (2.72 Å) Sc–Ru bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.60–2.65 Å. In the fourth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 5°. The Sc–Ru bond length is 2.62 Å. There are amore » spread of Sc–Cl bond distances ranging from 2.60–2.71 Å. In the fifth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Sc–Ru bond length is 2.56 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.97 Å. Ru is bonded in a 6-coordinate geometry to six Sc atoms. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a T-shaped geometry to three Sc atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Sc atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199442
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sc5RuCl9; Cl-Ru-Sc
OSTI Identifier:
1744606
DOI:
https://doi.org/10.17188/1744606

Citation Formats

The Materials Project. Materials Data on Sc5RuCl9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1744606.
The Materials Project. Materials Data on Sc5RuCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1744606
The Materials Project. 2019. "Materials Data on Sc5RuCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1744606. https://www.osti.gov/servlets/purl/1744606. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1744606,
title = {Materials Data on Sc5RuCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc5RuCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Sc–Ru bond length is 2.57 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.98 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.66 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to three equivalent Ru and three Cl atoms. There are two shorter (2.70 Å) and one longer (2.72 Å) Sc–Ru bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.60–2.65 Å. In the fourth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 5°. The Sc–Ru bond length is 2.62 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.71 Å. In the fifth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Sc–Ru bond length is 2.56 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.97 Å. Ru is bonded in a 6-coordinate geometry to six Sc atoms. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a T-shaped geometry to three Sc atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Sc atoms.},
doi = {10.17188/1744606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}