New Ternary Compounds MxTa11−xGe8 (M=Ti, Zr, Hf): Structure and Stabilization

Richter, Klaus W.; Flandorfer, Hans; Franzen, Hugo F.

doi:10.1006/jssc.2002.9674

Cited by 4 publications

(1 citation statement)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The 7-coordinate site thus partially becomes an In antisite, and the displaced In is forced onto the 6-coordinate site to replace Sn. Ti, Zr, and Hf are traditionally considered to demonstrate similar chemical tendencies, but different site occupancies in a given system have been previously reported . Despite the two alternative behaviors that are present after the complete replacement of Sn on the 7-coordinate site, the 7-coordinate site is the universally preferred substitution site in these systems.…”

Section: Resultsmentioning

confidence: 96%

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site

Rickert¹,

Huq

Lapidus

et al. 2015

Chem. Mater.

View full text Add to dashboard Cite

The 6-coordinated cation site is the fundamental building block of the most effective transparent conducting oxides. Ga 2 In 6 Sn 2 O 16 , however, maintains 4-, 6-, 7-, and 8-coordinated cation sites and still exhibits desirable transparency and high conductivity. To investigate the potential impact of these alternative sites, we partially replace the Sn in Ga 2 In 6 Sn 2 O 16 with Ti, Zr, or Hf and use a combined approach of density functional theory-based calculations, X-ray diffraction, and neutron diffraction to establish that the substitution occurs preferentially on the 7-coordinate site. In contrast to Sn, the empty d orbitals of Ti, Zr, and Hf promote spd covalency with the surrounding oxygen, which decreases the conductivity. Pairing the substitutional site preference with the magnitude of this decrease demonstrates that the 7-coordinate site is the major contributor to conductivity. The optical band gaps, in contrast, are shown to be site-independent and composition-dependent. After all 7coordinate Sn has been replaced, the continued substitution of Sn results in the formation of a 7-coordinate In antisite or replacement of 6-coordinate Sn, depending on the identity of the d 0 substitute.

show abstract

Section: Resultsmentioning

confidence: 96%

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site

Rickert¹,

Huq

Lapidus

et al. 2015

Chem. Mater.

View full text Add to dashboard Cite

show abstract

The crystal structures of Hf3±δNb4±δAs3 and Hf7.2Nb3.8As4: Members of a homologous series combining W-type, Mg-type and AlB2-type building blocks

Chumak

Warczok

Richter

2010

Journal of Solid State Chemistry

View full text Add to dashboard Cite

Crystal structures, site occupations and phase equilibria in the system V–Zr–Ge

Marker

Effenberger

Richter

2009

Solid State Sciences

View full text Add to dashboard Cite

New Ternary Compounds MxTa11−xGe8 (M=Ti, Zr, Hf): Structure and Stabilization

Cited by 4 publications

References 16 publications

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site

The crystal structures of Hf3±δNb4±δAs3 and Hf7.2Nb3.8As4: Members of a homologous series combining W-type, Mg-type and AlB2-type building blocks

Crystal structures, site occupations and phase equilibria in the system V–Zr–Ge

Contact Info

Product

Resources

About

New Ternary Compounds MxTa11−xGe8 (M=Ti, Zr, Hf): Structure and Stabilization

Cited by 4 publications

References 16 publications

Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7-Coordinate Site

Site Dependency of the High Conductivity of Ga2In6Sn2O16: The Role of the 7-Coordinate Site

The crystal structures of Hf3±δNb4±δAs3 and Hf7.2Nb3.8As4: Members of a homologous series combining W-type, Mg-type and AlB2-type building blocks

Crystal structures, site occupations and phase equilibria in the system V–Zr–Ge

Contact Info

Product

Resources

About

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site

Site Dependency of the High Conductivity of Ga₂In₆Sn₂O₁₆: The Role of the 7-Coordinate Site