The crystal structure of LiSc2SbO6

Steven Flynn; Yiran Wang; Kent J. Griffith; Kenneth R. Poeppelmeier

doi:10.1016/j.jssc.2021.122615

The crystal structure of LiSc₂SbO₆

Steven Flynn, Yiran Wang, Kent J. Griffith, Kenneth R. Poeppelmeier^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The crystal structures of LiM₂SbO₆ (M = Sc, Fe, Mn, In) were originally described as ordered, Pnn2 variants of the Pnna LiSbO₃ structure. Recently, however, a single crystal study on the M = In analogue revealed that its structure is better described as rutile-related with alternating-width chains and Pnnm symmetry. Here, the structure of LiSc₂SbO₆ (M = Sc) is similarly revisited with single crystal X-ray diffraction which indicates that it is an Li-ordered variant of the LiIn₂SbO₆ (M = In) structure with polar Pmn2₁ symmetry and a Flack parameter value of 0.5. Solid-state NMR confirms that Li is tetrahedrally coordinated, a key difference between the ordered LiSbO₃ and rutile-related models structures. Differential thermal analysis reveals a second-order phase transition between 460 and 480 K. With this context, the implications of the low-temperature Flack parameter and powder diffraction data are discussed.

Original language	English (US)
Article number	122615
Journal	Journal of Solid State Chemistry
Volume	304
DOIs	https://doi.org/10.1016/j.jssc.2021.122615
State	Published - Dec 2021

Keywords

Crystal structures
Exploratory synthesis
Oxide
Solid-state NMR
X-ray diffraction

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1016/j.jssc.2021.122615

Cite this

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title = "The crystal structure of LiSc2SbO6",

abstract = "The crystal structures of LiM2SbO6 (M = Sc, Fe, Mn, In) were originally described as ordered, Pnn2 variants of the Pnna LiSbO3 structure. Recently, however, a single crystal study on the M = In analogue revealed that its structure is better described as rutile-related with alternating-width chains and Pnnm symmetry. Here, the structure of LiSc2SbO6 (M = Sc) is similarly revisited with single crystal X-ray diffraction which indicates that it is an Li-ordered variant of the LiIn2SbO6 (M = In) structure with polar Pmn21 symmetry and a Flack parameter value of 0.5. Solid-state NMR confirms that Li is tetrahedrally coordinated, a key difference between the ordered LiSbO3 and rutile-related models structures. Differential thermal analysis reveals a second-order phase transition between 460 and 480 K. With this context, the implications of the low-temperature Flack parameter and powder diffraction data are discussed.",

keywords = "Crystal structures, Exploratory synthesis, Oxide, Solid-state NMR, X-ray diffraction",

author = "Steven Flynn and Yiran Wang and Griffith, {Kent J.} and Poeppelmeier, {Kenneth R.}",

note = "Funding Information: The authors would like to thank Christos Malliakas for helpful discussions. This work was supported by the National Science Foundation ( DMR-1720139 ). K.J.G. acknowledges the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the US Department of Energy, Office of Science, Basic Energy Sciences . Use was made of the IMSERC X-ray Facility and NMR Facility at Northwestern University , which have received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource ( NSF ECCS-1542205), Int. Institute of Nanotechnology, and Northwestern University. This work made use of the Jerome B. Cohen X-Ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1720139) at the Materials Research Center of Northwestern University and the Soft and Hybrid Nanotechnology Experimental ( SHyNE ) Resource ( NSF ECCS-1542205). Publisher Copyright: {\textcopyright} 2021 Elsevier Inc.",

year = "2021",

month = dec,

doi = "10.1016/j.jssc.2021.122615",

language = "English (US)",

volume = "304",

journal = "Journal of Solid State Chemistry",

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AU - Flynn, Steven

AU - Wang, Yiran

AU - Griffith, Kent J.

AU - Poeppelmeier, Kenneth R.

N1 - Funding Information: The authors would like to thank Christos Malliakas for helpful discussions. This work was supported by the National Science Foundation ( DMR-1720139 ). K.J.G. acknowledges the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the US Department of Energy, Office of Science, Basic Energy Sciences . Use was made of the IMSERC X-ray Facility and NMR Facility at Northwestern University , which have received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource ( NSF ECCS-1542205), Int. Institute of Nanotechnology, and Northwestern University. This work made use of the Jerome B. Cohen X-Ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1720139) at the Materials Research Center of Northwestern University and the Soft and Hybrid Nanotechnology Experimental ( SHyNE ) Resource ( NSF ECCS-1542205). Publisher Copyright: © 2021 Elsevier Inc.

PY - 2021/12

Y1 - 2021/12

N2 - The crystal structures of LiM2SbO6 (M = Sc, Fe, Mn, In) were originally described as ordered, Pnn2 variants of the Pnna LiSbO3 structure. Recently, however, a single crystal study on the M = In analogue revealed that its structure is better described as rutile-related with alternating-width chains and Pnnm symmetry. Here, the structure of LiSc2SbO6 (M = Sc) is similarly revisited with single crystal X-ray diffraction which indicates that it is an Li-ordered variant of the LiIn2SbO6 (M = In) structure with polar Pmn21 symmetry and a Flack parameter value of 0.5. Solid-state NMR confirms that Li is tetrahedrally coordinated, a key difference between the ordered LiSbO3 and rutile-related models structures. Differential thermal analysis reveals a second-order phase transition between 460 and 480 K. With this context, the implications of the low-temperature Flack parameter and powder diffraction data are discussed.

AB - The crystal structures of LiM2SbO6 (M = Sc, Fe, Mn, In) were originally described as ordered, Pnn2 variants of the Pnna LiSbO3 structure. Recently, however, a single crystal study on the M = In analogue revealed that its structure is better described as rutile-related with alternating-width chains and Pnnm symmetry. Here, the structure of LiSc2SbO6 (M = Sc) is similarly revisited with single crystal X-ray diffraction which indicates that it is an Li-ordered variant of the LiIn2SbO6 (M = In) structure with polar Pmn21 symmetry and a Flack parameter value of 0.5. Solid-state NMR confirms that Li is tetrahedrally coordinated, a key difference between the ordered LiSbO3 and rutile-related models structures. Differential thermal analysis reveals a second-order phase transition between 460 and 480 K. With this context, the implications of the low-temperature Flack parameter and powder diffraction data are discussed.

KW - Crystal structures

KW - Exploratory synthesis

KW - Oxide

KW - Solid-state NMR

KW - X-ray diffraction

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DO - 10.1016/j.jssc.2021.122615

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VL - 304

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

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ER -

The crystal structure of LiSc₂SbO₆

Abstract

Keywords

ASJC Scopus subject areas

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CSD 2099139: Experimental Crystal Structure Determination

CSD 2099140: Experimental Crystal Structure Determination

Cite this

The crystal structure of LiSc2SbO6

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Datasets

CSD 2099139: Experimental Crystal Structure Determination

CSD 2099140: Experimental Crystal Structure Determination

Cite this

The crystal structure of LiSc₂SbO₆