Synthesis, structure, and electronic and physical properties of the two SrZrS3 modifications

Chi-Shen Lee; Katja M. Kleinke; Holger Kleinke

doi:10.1016/j.solidstatesciences.2005.02.010

Synthesis, structure, and electronic and physical properties of the two SrZrS₃ modifications

Chi-Shen Lee, Katja M. Kleinke, Holger Kleinke^*

^*Corresponding author for this work

Department of Applied Chemistry

Research output: Contribution to journal › Article

39 Scopus citations

Abstract

We uncovered a new modification of SrZrS₃ at low temperature, which forms the NH₄CdCl₃ type. The earlier reported type (GdFeO₃) is the high temperature modification. The structures of both SrZrS₃ modifications were determined by single crystal X-ray diffraction. Both crystallize in the orthorhombic crystal system, space group Pnma. The cell dimensions for α-SrZrS₃ (NH₄CdCl ₃ type) are: a=8.5254(7) Å, b=3.8255(3) Å, c=13.9246(12) Å, V=454.14(6) Å3 (Z=4), and for β-SrZrS₃ (GdFeO₃ type): a=7.1080(5) Å, b=9.7715(7) Å, c=6.7406(5) Å, V=468.17(6) Å3 (Z=4). The α form consists of building blocks of one-dimensional chains with edge-sharing ZrS₆ octahedra and intervening alkaline earth cations (Sr). The β form is comprised of a three-dimensional network of corner-sharing ZrS₆ octahedra, and the structure can be viewed as a distorted perovskite.

Original language	English
Pages (from-to)	1049-1054
Number of pages	6
Journal	Solid State Sciences
Volume	7
Issue number	9
DOIs	https://doi.org/10.1016/j.solidstatesciences.2005.02.010
State	Published - 1 Sep 2005

Keywords

Crystal structure
Electronic structure
Phase transformation
Semiconductor
Ternary sulfide

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Lee, C-S., Kleinke, K. M., & Kleinke, H. (2005). Synthesis, structure, and electronic and physical properties of the two SrZrS₃ modifications. Solid State Sciences, 7(9), 1049-1054. https://doi.org/10.1016/j.solidstatesciences.2005.02.010

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abstract = "We uncovered a new modification of SrZrS3 at low temperature, which forms the NH4CdCl3 type. The earlier reported type (GdFeO3) is the high temperature modification. The structures of both SrZrS3 modifications were determined by single crystal X-ray diffraction. Both crystallize in the orthorhombic crystal system, space group Pnma. The cell dimensions for α-SrZrS3 (NH4CdCl 3 type) are: a=8.5254(7) {\AA}, b=3.8255(3) {\AA}, c=13.9246(12) {\AA}, V=454.14(6) {\AA}3 (Z=4), and for β-SrZrS3 (GdFeO3 type): a=7.1080(5) {\AA}, b=9.7715(7) {\AA}, c=6.7406(5) {\AA}, V=468.17(6) {\AA}3 (Z=4). The α form consists of building blocks of one-dimensional chains with edge-sharing ZrS6 octahedra and intervening alkaline earth cations (Sr). The β form is comprised of a three-dimensional network of corner-sharing ZrS6 octahedra, and the structure can be viewed as a distorted perovskite.",

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N2 - We uncovered a new modification of SrZrS3 at low temperature, which forms the NH4CdCl3 type. The earlier reported type (GdFeO3) is the high temperature modification. The structures of both SrZrS3 modifications were determined by single crystal X-ray diffraction. Both crystallize in the orthorhombic crystal system, space group Pnma. The cell dimensions for α-SrZrS3 (NH4CdCl 3 type) are: a=8.5254(7) Å, b=3.8255(3) Å, c=13.9246(12) Å, V=454.14(6) Å3 (Z=4), and for β-SrZrS3 (GdFeO3 type): a=7.1080(5) Å, b=9.7715(7) Å, c=6.7406(5) Å, V=468.17(6) Å3 (Z=4). The α form consists of building blocks of one-dimensional chains with edge-sharing ZrS6 octahedra and intervening alkaline earth cations (Sr). The β form is comprised of a three-dimensional network of corner-sharing ZrS6 octahedra, and the structure can be viewed as a distorted perovskite.

AB - We uncovered a new modification of SrZrS3 at low temperature, which forms the NH4CdCl3 type. The earlier reported type (GdFeO3) is the high temperature modification. The structures of both SrZrS3 modifications were determined by single crystal X-ray diffraction. Both crystallize in the orthorhombic crystal system, space group Pnma. The cell dimensions for α-SrZrS3 (NH4CdCl 3 type) are: a=8.5254(7) Å, b=3.8255(3) Å, c=13.9246(12) Å, V=454.14(6) Å3 (Z=4), and for β-SrZrS3 (GdFeO3 type): a=7.1080(5) Å, b=9.7715(7) Å, c=6.7406(5) Å, V=468.17(6) Å3 (Z=4). The α form consists of building blocks of one-dimensional chains with edge-sharing ZrS6 octahedra and intervening alkaline earth cations (Sr). The β form is comprised of a three-dimensional network of corner-sharing ZrS6 octahedra, and the structure can be viewed as a distorted perovskite.

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KW - Electronic structure

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