A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4: New ternary semiconducting bismuth selenides

L. Iordanidis, P. W. Brazis, T. Kyratsi, J. Ireland, M. Lane, C. R. Kannewurf, W. Chen, J. S. Dyck, C. Uher, N. A. Ghelani, T. Hogan, Mercouri G Kanatzidis

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Abstract

Rb2Bi8Se13 (I), Cs2Bi8Se13 (II), CsBi3.67Se6 (III), and BaBi2Se4 (IV) were synthesized by direct combination reactions of the A/Se (A = Rb, Cs, Ba) and Bi2Se3 at ≥650 °C. Their structures were determined by single-crystal X-ray diffraction. Rb2Bi8Se13 and Cs2Bi8Se13 are isostructural and crystallize in the monoclinic space group P21/m (No. 11) with a = 13.4931(4) Å, b = 4.1558(3) Å, c = 24.876(2) Å, β = 96.571(4)°, R1 = 0.0577, and wR2 = 0.1159 [I > 2σ(I)] for I and a = 13.704(1) Å, b = 4.1532(4) Å, c = 25.008(2) Å, β = 96.848(2)°, R1 = 0.0497, and wR2 = 0.1123 [I > 2σ(I)] for II. CsBi3.67Se6 crystallizes in the orthorhombic space group Pnma (No. 62) with a = 23.421(4) Å, b = 4.1877(8) Å, c = 13.710(3) Å, R1 = 0.0611, and wR2 = 0.1384 [I > 2σ(I)]. BaBi2Se4 crystallizes in the hexagonal space group P63/m (No. 176) with a = 26.157(1) Å, c = 4.3245(3) Å, R1 = 0.0371, and wR2 = 0.0817 [I > 2σ(I)]. The structure of A2Bi8Se13 features a three-dimensional framework consisting of wide rectangular NaCl-type infinite rods, running parallel to the b-axis, which are stitched together by CdI2- and Sb2Se3-type fragments. The NaCl-type blocks are aligned parallel to each other, and between them are rows of alkali metal ions. CsBi3.67Se6 consists of narrower NaCl-type infinite rods, which share edges. The cesium metal ions reside in the space between these rods. The bismuth sites that connect the NaCl-type rods are partially occupied. The [Bi2Se4]2- framework in BaBi2Se4 contains tunnels running along the c-axis that are occupied by Ba atoms. All compounds are narrow band-gap semiconductors. Electrical conductivity and thermoelectric power measurements show that I-IV exhibit n-type charge transport. Compounds I and II, however, can also exhibit p-type behavior. The thermal conductivity for I and IV is low with room-temperature values of ∼1.6 W/(m·K) for I and ∼1.2 W/(m·K) for IV. The optical band gaps of all compounds range between 0.3 and 0.6 eV.

Original languageEnglish
Pages (from-to)622-633
Number of pages12
JournalChemistry of Materials
Volume13
Issue number2
DOIs
Publication statusPublished - 2001

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Bismuth
Metal ions
Alkali Metals
Cesium
Thermoelectric power
Optical band gaps
Alkali metals
Charge transfer
Thermal conductivity
Tunnels
Single crystals
X ray diffraction
Atoms
Temperature
Electric Conductivity
Narrow band gap semiconductors

ASJC Scopus subject areas

  • Materials Chemistry
  • Materials Science(all)

Cite this

A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4 : New ternary semiconducting bismuth selenides. / Iordanidis, L.; Brazis, P. W.; Kyratsi, T.; Ireland, J.; Lane, M.; Kannewurf, C. R.; Chen, W.; Dyck, J. S.; Uher, C.; Ghelani, N. A.; Hogan, T.; Kanatzidis, Mercouri G.

In: Chemistry of Materials, Vol. 13, No. 2, 2001, p. 622-633.

Research output: Contribution to journalArticle

Iordanidis, L, Brazis, PW, Kyratsi, T, Ireland, J, Lane, M, Kannewurf, CR, Chen, W, Dyck, JS, Uher, C, Ghelani, NA, Hogan, T & Kanatzidis, MG 2001, 'A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4: New ternary semiconducting bismuth selenides', Chemistry of Materials, vol. 13, no. 2, pp. 622-633. https://doi.org/10.1021/cm000734a
Iordanidis, L. ; Brazis, P. W. ; Kyratsi, T. ; Ireland, J. ; Lane, M. ; Kannewurf, C. R. ; Chen, W. ; Dyck, J. S. ; Uher, C. ; Ghelani, N. A. ; Hogan, T. ; Kanatzidis, Mercouri G. / A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4 : New ternary semiconducting bismuth selenides. In: Chemistry of Materials. 2001 ; Vol. 13, No. 2. pp. 622-633.
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title = "A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4: New ternary semiconducting bismuth selenides",
abstract = "Rb2Bi8Se13 (I), Cs2Bi8Se13 (II), CsBi3.67Se6 (III), and BaBi2Se4 (IV) were synthesized by direct combination reactions of the A/Se (A = Rb, Cs, Ba) and Bi2Se3 at ≥650 °C. Their structures were determined by single-crystal X-ray diffraction. Rb2Bi8Se13 and Cs2Bi8Se13 are isostructural and crystallize in the monoclinic space group P21/m (No. 11) with a = 13.4931(4) {\AA}, b = 4.1558(3) {\AA}, c = 24.876(2) {\AA}, β = 96.571(4)°, R1 = 0.0577, and wR2 = 0.1159 [I > 2σ(I)] for I and a = 13.704(1) {\AA}, b = 4.1532(4) {\AA}, c = 25.008(2) {\AA}, β = 96.848(2)°, R1 = 0.0497, and wR2 = 0.1123 [I > 2σ(I)] for II. CsBi3.67Se6 crystallizes in the orthorhombic space group Pnma (No. 62) with a = 23.421(4) {\AA}, b = 4.1877(8) {\AA}, c = 13.710(3) {\AA}, R1 = 0.0611, and wR2 = 0.1384 [I > 2σ(I)]. BaBi2Se4 crystallizes in the hexagonal space group P63/m (No. 176) with a = 26.157(1) {\AA}, c = 4.3245(3) {\AA}, R1 = 0.0371, and wR2 = 0.0817 [I > 2σ(I)]. The structure of A2Bi8Se13 features a three-dimensional framework consisting of wide rectangular NaCl-type infinite rods, running parallel to the b-axis, which are stitched together by CdI2- and Sb2Se3-type fragments. The NaCl-type blocks are aligned parallel to each other, and between them are rows of alkali metal ions. CsBi3.67Se6 consists of narrower NaCl-type infinite rods, which share edges. The cesium metal ions reside in the space between these rods. The bismuth sites that connect the NaCl-type rods are partially occupied. The [Bi2Se4]2- framework in BaBi2Se4 contains tunnels running along the c-axis that are occupied by Ba atoms. All compounds are narrow band-gap semiconductors. Electrical conductivity and thermoelectric power measurements show that I-IV exhibit n-type charge transport. Compounds I and II, however, can also exhibit p-type behavior. The thermal conductivity for I and IV is low with room-temperature values of ∼1.6 W/(m·K) for I and ∼1.2 W/(m·K) for IV. The optical band gaps of all compounds range between 0.3 and 0.6 eV.",
author = "L. Iordanidis and Brazis, {P. W.} and T. Kyratsi and J. Ireland and M. Lane and Kannewurf, {C. R.} and W. Chen and Dyck, {J. S.} and C. Uher and Ghelani, {N. A.} and T. Hogan and Kanatzidis, {Mercouri G}",
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doi = "10.1021/cm000734a",
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TY - JOUR

T1 - A2Bi8Se13 (A = Rb, Cs), CsBi3.67Se6, and BaBi2Se4

T2 - New ternary semiconducting bismuth selenides

AU - Iordanidis, L.

AU - Brazis, P. W.

AU - Kyratsi, T.

AU - Ireland, J.

AU - Lane, M.

AU - Kannewurf, C. R.

AU - Chen, W.

AU - Dyck, J. S.

AU - Uher, C.

AU - Ghelani, N. A.

AU - Hogan, T.

AU - Kanatzidis, Mercouri G

PY - 2001

Y1 - 2001

N2 - Rb2Bi8Se13 (I), Cs2Bi8Se13 (II), CsBi3.67Se6 (III), and BaBi2Se4 (IV) were synthesized by direct combination reactions of the A/Se (A = Rb, Cs, Ba) and Bi2Se3 at ≥650 °C. Their structures were determined by single-crystal X-ray diffraction. Rb2Bi8Se13 and Cs2Bi8Se13 are isostructural and crystallize in the monoclinic space group P21/m (No. 11) with a = 13.4931(4) Å, b = 4.1558(3) Å, c = 24.876(2) Å, β = 96.571(4)°, R1 = 0.0577, and wR2 = 0.1159 [I > 2σ(I)] for I and a = 13.704(1) Å, b = 4.1532(4) Å, c = 25.008(2) Å, β = 96.848(2)°, R1 = 0.0497, and wR2 = 0.1123 [I > 2σ(I)] for II. CsBi3.67Se6 crystallizes in the orthorhombic space group Pnma (No. 62) with a = 23.421(4) Å, b = 4.1877(8) Å, c = 13.710(3) Å, R1 = 0.0611, and wR2 = 0.1384 [I > 2σ(I)]. BaBi2Se4 crystallizes in the hexagonal space group P63/m (No. 176) with a = 26.157(1) Å, c = 4.3245(3) Å, R1 = 0.0371, and wR2 = 0.0817 [I > 2σ(I)]. The structure of A2Bi8Se13 features a three-dimensional framework consisting of wide rectangular NaCl-type infinite rods, running parallel to the b-axis, which are stitched together by CdI2- and Sb2Se3-type fragments. The NaCl-type blocks are aligned parallel to each other, and between them are rows of alkali metal ions. CsBi3.67Se6 consists of narrower NaCl-type infinite rods, which share edges. The cesium metal ions reside in the space between these rods. The bismuth sites that connect the NaCl-type rods are partially occupied. The [Bi2Se4]2- framework in BaBi2Se4 contains tunnels running along the c-axis that are occupied by Ba atoms. All compounds are narrow band-gap semiconductors. Electrical conductivity and thermoelectric power measurements show that I-IV exhibit n-type charge transport. Compounds I and II, however, can also exhibit p-type behavior. The thermal conductivity for I and IV is low with room-temperature values of ∼1.6 W/(m·K) for I and ∼1.2 W/(m·K) for IV. The optical band gaps of all compounds range between 0.3 and 0.6 eV.

AB - Rb2Bi8Se13 (I), Cs2Bi8Se13 (II), CsBi3.67Se6 (III), and BaBi2Se4 (IV) were synthesized by direct combination reactions of the A/Se (A = Rb, Cs, Ba) and Bi2Se3 at ≥650 °C. Their structures were determined by single-crystal X-ray diffraction. Rb2Bi8Se13 and Cs2Bi8Se13 are isostructural and crystallize in the monoclinic space group P21/m (No. 11) with a = 13.4931(4) Å, b = 4.1558(3) Å, c = 24.876(2) Å, β = 96.571(4)°, R1 = 0.0577, and wR2 = 0.1159 [I > 2σ(I)] for I and a = 13.704(1) Å, b = 4.1532(4) Å, c = 25.008(2) Å, β = 96.848(2)°, R1 = 0.0497, and wR2 = 0.1123 [I > 2σ(I)] for II. CsBi3.67Se6 crystallizes in the orthorhombic space group Pnma (No. 62) with a = 23.421(4) Å, b = 4.1877(8) Å, c = 13.710(3) Å, R1 = 0.0611, and wR2 = 0.1384 [I > 2σ(I)]. BaBi2Se4 crystallizes in the hexagonal space group P63/m (No. 176) with a = 26.157(1) Å, c = 4.3245(3) Å, R1 = 0.0371, and wR2 = 0.0817 [I > 2σ(I)]. The structure of A2Bi8Se13 features a three-dimensional framework consisting of wide rectangular NaCl-type infinite rods, running parallel to the b-axis, which are stitched together by CdI2- and Sb2Se3-type fragments. The NaCl-type blocks are aligned parallel to each other, and between them are rows of alkali metal ions. CsBi3.67Se6 consists of narrower NaCl-type infinite rods, which share edges. The cesium metal ions reside in the space between these rods. The bismuth sites that connect the NaCl-type rods are partially occupied. The [Bi2Se4]2- framework in BaBi2Se4 contains tunnels running along the c-axis that are occupied by Ba atoms. All compounds are narrow band-gap semiconductors. Electrical conductivity and thermoelectric power measurements show that I-IV exhibit n-type charge transport. Compounds I and II, however, can also exhibit p-type behavior. The thermal conductivity for I and IV is low with room-temperature values of ∼1.6 W/(m·K) for I and ∼1.2 W/(m·K) for IV. The optical band gaps of all compounds range between 0.3 and 0.6 eV.

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