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Title: Materials Data on Sr2Cu(SCl)2 by Materials Project

Abstract

Sr2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Sr–S bond lengths are 3.06 Å. There are one shorter (2.97 Å) and four longer (3.42 Å) Sr–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.30 Å. Both Cu–Cl bond lengths are 3.05 Å. S2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing SSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1147579
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; Sr2Cu(SCl)2; Cl-Cu-S-Sr
OSTI Identifier:
1684361
DOI:
https://doi.org/10.17188/1684361

Citation Formats

The Materials Project. Materials Data on Sr2Cu(SCl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684361.
The Materials Project. Materials Data on Sr2Cu(SCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684361
The Materials Project. 2020. "Materials Data on Sr2Cu(SCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684361. https://www.osti.gov/servlets/purl/1684361. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684361,
title = {Materials Data on Sr2Cu(SCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Sr–S bond lengths are 3.06 Å. There are one shorter (2.97 Å) and four longer (3.42 Å) Sr–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.30 Å. Both Cu–Cl bond lengths are 3.05 Å. S2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing SSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.},
doi = {10.17188/1684361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}