TY - JOUR
T1 - Crystal and electronic structures of one-dimensional transition metal thiophosphates
T2 - ANB2PS10 (A=Na, Ag)
AU - Goh, Eun Young
AU - Kim, Sung Jin
AU - Jung, Dongwoon
N1 - Funding Information:
S.-J. Kim acknowledges financial support from the Basic Research Program of the Korean Science & Engineering Foundation (R01-2000-00045). D. Jung acknowledges financial support from the Basic Research Program of the Korea Research Foundation (2000-015-DP0300).
PY - 2002/10
Y1 - 2002/10
N2 - A new quaternary compound NaNb2PS10 was prepared by reacting the mixture of Nb, P2S5, S and Na2S at 750°C. AgNb2PS10 was also synthesized by the direct solid-state reaction of Ag, Nb, P and S at 900°C. Their structures were determined by single-crystal X-ray diffraction method. The needle-shape crystals of the two compounds crystallize in the common monoclinic space group C2/c. NaNb2PS10 crystallizes into purple crystals with cell dimensions of a = 24.7634(10) Å, b = 7.8407(11) Å, c = 12.947(3) Å, β = 90.83(2)° and Z = 8. AgNb2PS10 had dark-gray crystals with cell dimensions of a = 23.9609(10) Å, b = 7.7692(11) Å, c = 12.910(3) Å, β = 94.49(2)° and Z = 8. These structures consist of one-dimensional infinite chains built by [Nb2S12] and [PS4] units. The Nb atoms are centered in distorted bicapped trigonal prismatic polyhedra and the neighboring polyhedra share square faces and edges to make Nb-Nb pairs. [PS4] units are tetrahedra composed of one S atom at the prism corner and two other capping S atoms and an additional S atom. Ag+ and Na+ cations in NaNb2PS10 and AgNb2PS10 reside in the van der Waals gap of sulfur atoms between infinite chains. Calculation of the electronic structure shows that the two compounds are semiconducting materials. Optically measured band gaps were 1.72 and 1.77 eV for NaNb2PS10 and AgNb2PS10, respectively.
AB - A new quaternary compound NaNb2PS10 was prepared by reacting the mixture of Nb, P2S5, S and Na2S at 750°C. AgNb2PS10 was also synthesized by the direct solid-state reaction of Ag, Nb, P and S at 900°C. Their structures were determined by single-crystal X-ray diffraction method. The needle-shape crystals of the two compounds crystallize in the common monoclinic space group C2/c. NaNb2PS10 crystallizes into purple crystals with cell dimensions of a = 24.7634(10) Å, b = 7.8407(11) Å, c = 12.947(3) Å, β = 90.83(2)° and Z = 8. AgNb2PS10 had dark-gray crystals with cell dimensions of a = 23.9609(10) Å, b = 7.7692(11) Å, c = 12.910(3) Å, β = 94.49(2)° and Z = 8. These structures consist of one-dimensional infinite chains built by [Nb2S12] and [PS4] units. The Nb atoms are centered in distorted bicapped trigonal prismatic polyhedra and the neighboring polyhedra share square faces and edges to make Nb-Nb pairs. [PS4] units are tetrahedra composed of one S atom at the prism corner and two other capping S atoms and an additional S atom. Ag+ and Na+ cations in NaNb2PS10 and AgNb2PS10 reside in the van der Waals gap of sulfur atoms between infinite chains. Calculation of the electronic structure shows that the two compounds are semiconducting materials. Optically measured band gaps were 1.72 and 1.77 eV for NaNb2PS10 and AgNb2PS10, respectively.
KW - -S-S- bridges
KW - Electron transfer
KW - Intercalated compounds
KW - Low-dimensional structures
KW - Thiophosphates
UR - http://www.scopus.com/inward/record.url?scp=0036814250&partnerID=8YFLogxK
U2 - 10.1006/jssc.2002.9698
DO - 10.1006/jssc.2002.9698
M3 - Article
AN - SCOPUS:0036814250
SN - 0022-4596
VL - 168
SP - 119
EP - 125
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
IS - 1
ER -