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Title: Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project

Abstract

Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–2.69 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and four O2- atoms. Both Mn–S bond lengths are 2.96 Å. There are two shorter (2.01 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.39 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There aremore » two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.« less

Publication Date:
Other Number(s):
mp-1218477
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; Sr4Mn2Cu3(SO)4; Cu-Mn-O-S-Sr
OSTI Identifier:
1685924
DOI:
https://doi.org/10.17188/1685924

Citation Formats

The Materials Project. Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685924.
The Materials Project. Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1685924
The Materials Project. 2020. "Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1685924. https://www.osti.gov/servlets/purl/1685924. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685924,
title = {Materials Data on Sr4Mn2Cu3(SO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are two shorter (3.10 Å) and two longer (3.12 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–2.69 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and four O2- atoms. Both Mn–S bond lengths are 2.96 Å. There are two shorter (2.01 Å) and two longer (2.03 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.39 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1685924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}