A unique distortion in K(1/3)Ba(2/3)AgTe2: X-ray diffraction determination and electronic band structure analysis of its incommensurately modulated structure

Inorganic Chemistry

Volumn 39, Issue 7, 2000, Pages 1398-1409

  Gourdon, O ^a   Hanko, Jason ^b   Boucher, F ^a   Petricek, V ^c   Whangbo, M H ^d   Kanatzidis, M G ^b   Evain, M ^a  

^a UNIVERSITÉ DE NANTES   (France)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c INSTITUTE OF PHYSICS   (Czech Republic)

^d NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM DERIVATIVE; POTASSIUM DERIVATIVE; SILVER DERIVATIVE; TELLURIUM DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; CRYSTALLIZATION; ELECTRON DIFFRACTION; ENERGY; STRUCTURE ANALYSIS; X RAY DIFFRACTION;

EID: 0034599286     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic991457g     Document Type: Article

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36. 2, model 1 are as follows: space group, Pm; cell parameters, a = 4.6233 Å, b = 4.6079 Å, c = 23.2026 Å, β = 90.0°; atomic sphere radii (Å) and positions, K1 (2.13// 0.2476; 1/2; 0.8682), K2 (2.14// 0.7520; 0; 0.3678), Ba1 (2.13// 0.7524; 0; 0.1318), Ba2 (2.13// 0.2480; 1/2; 0.6322), Ag1 (1.58// 0.2458; 0; 0.9995), Ag2 (1.58// 0.7542; 1/2; 0.0005), Ag3 (1.58// 0.2463; 0; 0.4998), Ag4 (1.58//0.7537; 1/2; 0.5002), Tel (1.76// 0.7499; 0; 0.9243), Te2 (1.76// 0.2501; 1/2; 0.0757),Te3 (1.84// 0.2765; 0; 0.2498), Te4 (1.82// 0.2498; 0; 0.7471), Te5 (1.84// 0.7235; 1/2; 0.7502), Te6 (1.82// 0.7502; 1/2; 0.2529), Te7 (1.77// 0.7501; 0; 0.5752), Te8 (1.77// 0.2499; 1/2; 0.4248); empty sphere radii (Å) and positions, E (1.32// 0.2502; 1/2; 0.3117), E1 (1.32// 0.7498; 0; 0.6884), E2 (1.34// 0.7598; 0; 0.8106), E3 (1.34// 0.2401; 1/2; 0.1895), E4 (0.86// 0.6823; 0; 0.4794), E5 (0.86// 0.3175; 1/2; 0.5206), E6 (0.86// 0.6817; 0; 0.0201), E7 (0.86// 0.3184; 1/2; 0.9799), E8 (0.84// 0.2221; 1/2; 0.7447), E9 (0.84// 0.7778; 0; 0.2553). E10 (0.72// 0.5916; 1/2; 0.1626), E11 (0.72// 0.4083; 0; 0.8374), E12 (0.75// 0.7185; 1/2; 0.4140), E13 (0.75// 0.2812; 0; 0.5860), E14 (0.75// 0.7170; 1/2; 0.0863), E15 (0.75// 0.2832; 0; 0.9136), E16 (0.74// 0.2520; 0; 0.4134), E17 (0.74// 0.7480; 1/2; 0.5866), E18 (0.76// 0.2524; 0; 0.0859).
37. 1; cell parameters, a = 13.8699 Å, b = 4.6079 Å, c = 23.6596 Å, β = 101.28°; atomic sphere radii (Å) and positions, Te1 (1.77// 0.0582; 0.2474; 0.4245), Te2 (1.77// 0.3915; 0.2474; 0.4245), Te3 (1.77// 0.7248; 0.2474; 0.4245), Te4 (1.74// 0.9418; 0.2465; 0.0755), Te5 (1.74// 0.6085; 0.2465; 0.0755), Te6 (1.74// 0.2751; 0.2465; 0.0755), Te7 (1.67// 0.8312; 0.7926; 0.7495), Te8 (1.74// 0.5053; 0.2289; 0.2502), Te9 (1.68// 0.8238; 0.2340; 0.2494), Te10 (1.73// 0.9890; 0.2076; 0.7501), Te11 (1.67// 0.6789; 0.2106; 0.7479), Te12 (1.68// 0.6670; 0.8235; 0.2485), Ag1 (1.56// 0.5799; 0.2337; 0.4997), Ag2 (1.56// 0.9132; 0.2337; 0.4997), Ag3 (1.56//0.2465; 0.2337; 0.4997), Ag4 (1.54// 0.5869; 0.7702; 0.0001), Ag5 (1.54// 0.9203; 0.7702; 0.0001), Ag6 (1.54// 0.2536; 0.7702; 0.0001), Ba1 (2.32// 0.5393; 0.7540; 0.3683), Ba2 (2.32// 0.8726; 0.7540; 0.3683), Ba3 (2.36// 0.5395; 0.2427; 0.8677), Ba4 (2.34// 0.8728; 0.2427; 0.8677), K1 (2.32// 0.2059;0.7540; 0.3683), K2 (2.36// 0.2061; 0.2427; 0.8677); empty sphere radii (Å) and positions, E (1.45// 0.3143; 0.2069; 0.1931), E1 (1.42//0.3547; 0.2105; 0.3072), E2 (1.41// 0.0073; 0.2076; 0.3077), E3 (1.41// 0.9684; 0.2048; 0.1912), E4 (1.39// 0.3541; 0.8360; 0.8104), E5 (1.34// 0.3049; 0.8621; 0.6879).
38. 1; cell parameters, a = 13.8699 Å, b = 4.6079 Å, c = 23.6596 Å, β= 101.28°; atomic sphere radii (Å) and positions, Te1 (1.78// 0.0582; 0.2474; 0.4245), Te2 (1.78// 0.3915; 0.2474; 0.4245), Te3 (1.78// 0.7248; 0.2474; 0.4245), Te4 (1.75// 0.9418; 0.2465; 0.0755), Te5 (1.75// 0.6085; 0.2465; 0.0755), Te6 (1.75// 0.2751; 0.2465; 0.0755), Te7 (1.83// 0.8406; 0.7754; 0.7501), Te8 (1.84// 0.4924; 0.7720; 0.7494), Te9 (1.61// 0.8311; 0.2121; 0.2496), Te10 1.67// 0.9917; 0.8463; 0.2507), Te11 (1.89// 0.6697; 0.2267; 0.7530), Te12 (1.61// 0.6719; 0.8622; 0.2518), Ag1 (1.57// 0.5799; 0.2337; 0.4997), Ag2 (1.57// 0.9132; 0.2337; 0.4997), Ag3 (1.57// 0.2465; 0.2337; 0.4997), Ag4 (1.55// 0.5869; 0.7702; 0.0001), Ag5 (1.55// 0.9203; 0.7702; 0.0001), Ag6 (1.55// 0.2536; 0.7702; 0.0001), Ba1 (2.30// 0.5393; 0.7540; 0.3683), Ba2 (2.33// 0.8726; 0.7540; 0.3683), Ba3 (2.27// 0.5395; 0.2427; 0.8677), Ba4 (2.23// 0.8728; 0.2427; 0.8677), K1 (2.32// 0.2059; 0.7540; 0.3683), K2 (2.37// 0.2061; 0.2427; 0.8677); empty sphere radii (Å) and positions, E (1.43// 0.9938; 0.8377; 0.6919), E1 (1.40// 0.3439; 0.8230; 0.8104), E2 (1.42// 0.3010; 0.8379; 0.6906), E3 (1.41// 0.0302; 0.8214; 0.8102), E4 (1.34// 0.3436; 0.2266; 0.3108), E5 (1.30// 0.3277; 0.2266; 0.1866).
39. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223-16233.