The Chalcogenide Compound Fe₂SnSe₄: Synthesis and Crystal Structure Analysis by Powder X-ray Diffraction

Abstract

Fe₂SnSe₄ belongs to the adamantine family of quaternary chalcogenides crystallizing in the olivine type structure, which can be described from a hexagonal close-packing of selenium anions with the octahedral and tetrahedral sites occupied by the iron and tin cations, respectively. The structural characterization of the sample, synthesized by the melt and annealing technique, was carried out by powder X-ray diffraction at room temperature. The XRD data analysis shows, that Fe₂SnSe₄ adopt the orthorhombic olivine type structure, space group Pnma, and unit cell parameters a = 13.2019(3) Å, b = 7.6746(1) Å, c = 6.3572(1) Å, V = 644.11(2) ų were derived.

Keywords:
Chacogenides; Olivines; Chemical synthesis; Crystal structure; Powder X-ray diffraction; Rietveld refinement

1. Introduction

The ternary chalcogenide semiconductors A^II₂-B^IV-X^VI₄ (II= Mn, Fe, Co; IV= Si, Ge, Sn; VI= S, Se, Te) have drawn wide interest for their magnetic, optoelectronic and thermoelectric properties^1-12. The presence of transition metal and chalcogenide elements in the same compound enables unique interaction between the electron spins, which is one of the factors that give rise to potential applications¹³.

These type of materials generally belongs to the adamantine family of ternary chalcogenide crystallizing in the olivine type structure¹ with the anions forming a hexagonal close packing and the cations in tetrahedral and octahedral coordination. However, a distorted spinel structure with space group I4₁/a has been reported for Fe₂SnS₄², and an orthorhombic structure with space group Cmmm for Mn₂SnS₄³. It should be noted that the presence of a transition metal in these materials additionally introduces a magnetic behavior⁴.

From the point of view of their magnetic structure and properties, the chalcogenide olivines represent interesting examples of frustrated lattices of magnetic atoms determining complex magnetic excitations¹⁴. Materials belonging to this family of olivine-type compounds have been considered as good model systems to study multicritical phenomena¹⁵, and have found important new applications also for thermoelectric power generation⁸, and as cathode materials for batteries¹⁶.

In particular, for olivine-like structures containing iron atoms, recently it has been proven that the ternary chalcogenides Fe₂GeS₄ and Fe₂SiS₄ have the potential to overcome the limitations in the binary FeS₂, which is considered as one of the promising light-absorbing material with high absorption coefficient to be used in thin film solar cells¹⁷. These materials are proposed to have high absorption coefficients and gap of 1.40 eV and 1.55 eV, respectively, which is more suitable for solar light absorption. Besides both phases are predicted to be more stable than the binary FeS₂ phase. These properties make Fe₂GeS₄ and Fe₂SiS₄ as a potential material to use in photovoltaics¹⁷. Meanwhile, Fe-content olivine compounds with Se ad Te anions emerge as promising candidates with good thermoelectric performances⁸.

The compound Fe₂SnSe₄, or more precisely Fe₂Sn[]Se₄, where [] denotes the cation vacancy which is included to maintain the same number of cations and anions sites, belongs to this family, II₂-IV-VI₄, of ternary chalcogenide semiconductors¹⁸. As regards to the physical properties of the ternary Fe₂SnSe₄, it was reported that it shows ferromagnetic behavior with a Curie temperature near to room temperature Tc= 301.4K⁵, and interesting transport properties for thermoelectric applications⁸. However, no complete X-ray crystal structure analysis has been reported and the only crystallographic information are the cell parameters: (a= 14.778 Å, b= 10.764 Å, c= 6.061 Å, V=964.0 ų)⁵ and (a= 14.803 Å, b= 10.768 Å, c= 6.059 Å, V= 965.8 ų)⁹. Moreover, a search in the databases Powder Diffraction File PDF-ICDD¹⁹, Inorganic Crystal Structure Database (ICSD)²⁰, and Springer Materials²¹ showed no entries for this ternary chalcogenide compound.

It is very important to establish the crystal structure of a semiconductor because this is used to understand and explain the physical properties relevant to possible applications. In the hope of providing a full description of the Fe₂SnSe₄ structure, in the present work, and as part of ongoing crystal structural studies on chalcogenide compounds^22-27, we report the structural characterization of this ternary compound using powder X-ray diffraction techniques.

2. Experimental procedures

2.1 Synthesis

Fe₂SnSe₄ was synthesized by the reaction of high purity elements, Fe, Sn, and Se with a nominal purity of at least 99.99% (Sigma-Aldrich), using the melt and annealing technique. Stoichiometric quantities of the three elements were charged in an evacuated quartz ampoule, previously subject to pyrolysis to avoid reaction of the starting materials with quartz. Then, the ampoule was sealed under vacuum (~10^-4 Torr) and the fusion process was carried out inside a furnace (vertical position) heated up to 1100 K at a rate of 20 K/h, with a stop of 48 h at 493 K (melting point of Se). The ampoule was shaking using a mechanical system during all the heating process to guarantee the complete mixing of all the elements. Then, the temperature was gradually decreased until 600 K and this temperature was maintained for 30 days. Finally, the furnace was turned off and the ingots were cooled to room temperature.

2.2 Chemical analysis

The stoichiometry of the sample was determined by energy-dispersive X-ray spectroscopy (EDS) analysis using a JMS-6400 scanning electron microscope (SEM). The average composition of Fe: Sn: Se sample, taken from the central part of the ingots, was 14.0: 28.6: 57.4 at. % that led to the formula close to the ideal value composition 2: 1: 4. The error in the standardless analysis was around 5%.

2.3 X-ray powder diffraction

For the X-ray analysis, a small quantity of the sample was ground mechanically in an agate mortar and pestle. The resulting fine powder was mounted on a flat holder. The X-ray powder diffraction data were collected at room temperature, in reflection mode using a Panalytical X’pert diffractometer using CuKα radiation (λ = 1.5418 Å). The specimen was scanned from 10 to 80° 2θ, with a step size of 0.02° and counting time of 20 s. Silicon (SRM-640) was used as an external standard.

3. Results and Discussion

For pattern indexing and unit cell parameter refinement, the precise determination of peaks positions was carried out using the Highscore Plus v3.0 analytical software. The X-ray diffractogram of Fe₂SnSe₄ is shown in Figure 1. A search in the PDF-ICDD database¹⁹ was performed and no binaries are present. Therefore, the powder X-ray pattern corresponds to a single phase.

Figure 1
Observed (circles), calculated (solid line), and difference plot of the final Rietveld refinement of Fe₂SnSe₄. The Bragg reflections are indicated by vertical bars.

The 20 first measured reflections were completely indexed using the program DICVOL04²⁸, which gave a unique solution in an orthorhombic cell with unit cell parameters a = 13.202 Å, b = 7.675 Å, c = 6.357 Å, and indexed figures of merit M₂₀ = 26.7²⁹ and F₂₀ = 40.7(0.0100, 49)³⁰. Systematic absences indicate a P-type cell, which suggested along with the sample composition and cell parameter dimensions that this material is isostructural with the olivine type compounds with orthorhombic space group Pnma (N° 62) as the recently reported compound Mn₂SnSe₄ [²⁷]. So the space group Pnma and the atomic position parameters of Mn₂SnSe₄ were taken as the staring values to refine the structural parameters of Fe₂SnSe₄.

The crystal structure refinement, employing the Rietveld method³¹, was performed using the Fullprof program³² available in the software package Winplotr³³. The indexing results were taken as the starting unit cell parameters. The angular dependence of the peak full width at half maximum (FWHM) was described by the Caglioti’s formula, FWHM²=Utan²θ+Vtanθ+W, where U, V, and W are fitting parameters³⁴. Peak shapes were described by the parameterized Thompson-Cox-Hastings pseudo-Voigt profile function³⁵. The background was described by the automatic interpolation of 66 points throughout the whole pattern. The thermal motion of the atoms was described by one overall isotropic temperature factor. Details of the Rietveld refinement of Fe₂SnSe₄ are summarized in Table 1, and the atomic positions and thermal displacement factors are presented in Table 2. The observed, calculated, and residual powder XRD patterns of Fe₂SnSe₄ are shown in Figure 1.

Table 1
Rietveld refinement details for the ternary chalcogenide Fe₂SnSe₄.

molecular formula formula	Fe2SnSe4	wavelength (CuKα)	1.5418 Å
molecular weight (g/mol)	546.24	data range 2θ (°)	10-80
a (Å)	13.2019(3)	step size 2θ (°)	0.02
b (Å)	7.6746(1)	counting time (s)	20
c (Å)	6.3572(1)	step intensities	4001
V (Å3)	644.11(2)	Peak-shape profile	pseudo-voigt
Z	4	Rp (%)	6.1
Crystal system	orthorhombic	Rwp (%)	6.5
Space group	Pnma (N° 62)	Rexp (%)	5.5
dcalc (g/cm-3)	5.63	RB (%)	5.0
Temperature (K)	298(1)	S	1.2

• R_exp = 100 [(N-P+C) / ∑_w(y_obs²)]^1/2 R_p = 100 ∑|y_obs - y_calc| / ∑|y_obs|
• R_wp = 100 [∑_w|y_obs - y_calc|² / ∑_w|y_obs|²]^1/2 S = [R_wp / R_exp]
• R_B = 100 ∑_k|I_k -Ic _k| / ∑_k |I_k| N-P+C is the number of degrees of freedom

Table 2
Atomic coordinates, occupancy factors, isotropic temperature factors, and geometric parameters (Å, º) for Fe₂SnSe₄.

Atom	Ox.		Site		x	y		z		foc		Biso (Å2)
Fe1	+2		4a		0	0		0		1		0.6(2)
Fe2	+2		4c		0.242(1)	¼		0.503(1)		1		0.6(2)
Sn	+4		4c		0.407(1)	¼		0.073(1)		1		0.6(2)
Se1	-2		8d		0.328(1)	0.008(1)		0.253(1)		1		0.6(2)
Se2	-2		4c		0.416(2)	¼		0.688(2)		1		0.6(2)
Se3	-2		4c		0.583(2)	¼		0.247(1)		1		0.6(2)
Fe1-Se1ii		2.76(1)		Fe1-Se2iii			2.52(1)		Fe1-Se3iv		2.73(1)
Fe2-Se1v		2.70(1)		Fe2-Se1			2.70(1)		Fe2-Se2		2.57(2)
Sn-Se1		2.42(1)		Sn-Se2i			2.45(1)		Sn-Se3		2.56(2)
Se1iv-Fe1-Se2iii		96.5(2)		Se3iii-Fe2-Se1vi			89.0(2)		Se2i-Sn-Se3		113.1(4)
Se1iv-Fe1-Se3iv		88.6(2)		Se3iii-Fe2-Se1			89.0(2)		Se2i-Sn-Se1vi		119.4(2)
Se1iv-Fe1-Se3iii		91.4(2)		Se3iii-Fe2-Se1vii			94.6(2)		Se2i-Sn-Se1		119.4(2)
Se1iv-Fe1-Se2iv		83.5(2)		Se3iii-Fe2-Se1v			94.6(2)		Se1vi-Sn-Se3		100.6(3)
Se1iv-Fe1-Se1ii		180.0(3)		Se1vi-Fe2-Se1v			174.8(2)		Se1vi-Sn-Se1		100.4(3)
Se2iii-Fe1-Se2iv		180.0(5)		Se1-Fe2-Se1vii			174.8(2)		Se3-Sn-Se1		100.4(3)

• Symmetry codes: (i) x, y, -1+z; (ii) -0.5+x, y, 0.5-z; (iii) -0.5+x, 0.5-y, 0.5-z; (iv) 0.5-x, -y, -0.5+z; (v) 0.5-x, -y, 0.5+z; (vi) x, 0.5-y, z; (vii) 0.5-x, 0.5+y, 0.5+z.

It should be noted that the previously reported unit cell parameters for this material^5,9 will be used to reproduce the experimental diffraction pattern, however, it does not produce good results. On the other hand, the unit cell volume obtained in this work agrees in the order of magnitude with those reported for similar compounds (see Table 3).

Table 3
Crystallographic information reported in the literature for the system Fe₂-IV-VI₄ (IV= Si, Ge, Sn; VI= S, Se, Te).

Compound	SG	a (Å)	b (Å)	c (Å)	V (Å3)	Ref.
Fe2SnS4	I41/d	7.308(5)	7.308(5)	10.338(9)	552.1(3)	[2]
Fe2SiS4	Pnma	12.407(2)	7.198(1)	5.812(1)	519.0(1)	[1]
Fe2GeS4	Pnma	12.467(2)	7.213(1)	5.902(1)	530.7(2)	[1]
Fe2GeSe4	Pnma	13.069(1)	7.559(1)	6.2037(6)	612.8(1)	[34]
Fe2GeTe4	Pnma	13.655(2)	7.898(1)	6.484(1)	699.3(2)	[7]
Fe2SnSe4	Pnma	13.2019(3)	7.6746(1)	6.3572(1)	644.11(2)	this work

The structure of the ternary chalcogenide Fe₂SnSe₄ can be described as an olivine type structure which consists of a hexagonal close packing of Se^-2 anions with the Fe⁺² cations occupying half of the octahedral sites and the Sn⁺⁴ cations occupying an eighth of the tetrahedral sites. As expected for these materials each anion is coordinated by four cations (three Fe and one Sn) located at the corners of a slightly distorted tetrahedron. The polyhedral coordination of the cations and anions are presented in Figure 2, showing the FeSe₆ octahedra, SnSe₄ tetrahedra and Se(SnFe₃) tetrahedra formed. Figure 3 shows the unit cell diagram of Fe₂SnSe₄ with the octahedra and tetrahedra coordination around the cations. Details of the olivine type structure description are published elsewhere²¹.

Figure 2
Coordination polyhedra of the cations (Fe1, Fe2, Sn) and anions (Se), showing the FeSe₆ octahedra, SnSe₄ tetrahedra, and Se(SnFe₃) tetrahedra formed in the Fe₂SnSe₄ structure.

Figure 3
Unit cell diagram in the ac plane of the olivine type compound Fe₂SnSe₄ (Pnma) showing the FeSe₆ octahedra and SnSe₄ tetrahedra.

Unit cell parameter values of Fe₂SnSe₄ are very similar to those reported in the crystal structures of the Fe-content compounds with II₂-IV-VI₄ compositions as shown in Table 3. The Fe-Se bond distances vary from 2.52(1) Å to 2.76(2) Å [with a mean value of 2.66(2) Å] and Sn-Se bond distances from 2.42(1) Å to 2.56(2) Å [mean value of 2.47(2) Å]. These interatomic distances are shorter than the sum of the respective ionic radii for structures tetrahedrally bonded³⁶, nevertheless compare quite well with those observed in other adamantane structures with common elements, found in the Inorganic Crystal Structure Database (ICSD)²⁰, such as Cu₂FeSnSe₄³⁷, Fe₂GeSe₄³⁸, Cu₂(Cd,Zn)SnSe₄³⁹, Cu₂SnSe₄⁴⁰, Cu₂SnSe₃⁴¹, Fe₂CrSe₄⁴², Cu₂MnSnSe₄⁴³, CuFe(Al,In,Ga)Se₃^44,45 and CuFe₂(Al,Ga,In)Se₄^46,47. All the bond angles in the structure of Fe₂SnSe₄ are close to the ideal tetrahedral and octahedral bond angle values.

4. Conclusions

The crystal structure of the ternary magnetic compound Fe₂SnSe₄ was refined using powder X-ray diffraction through the Rietveld method. This material was synthesized by the melt and annealing technique and crystallizes with an olivine structure in the orthorhombic space group Pnma. This is a new compound of the II₂-IV-VI₄ family of semiconductors with an olivine-type structure. The crystal structure knowledge of Fe₂SnSe₄ allows further investigation of this material about their structure-property relationship. This ternary semiconductor compound can be considered as a potential candidate for device thermoelectric applications.

5. Acknowledgments

This work was supported by FONACIT (Grant LAB-97000821).

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Publication Dates

• Publication in this collection
  12 Feb 2021
• Date of issue
  2021

History

• Received
  05 Apr 2020
• Reviewed
  11 Oct 2020
• Accepted
  11 Nov 2020