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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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TitleStructure and thermoelectric properties of the new quaternary bismuth selenides A1-x M4-x Bi11+x Se21 (A = K, Rb, Cs; M = Sn, Pb) - members of the grand homologous series Km (M6 Se8)m (M5+n Se9+n).
AuthorsMrotzek, A.;Chung, D.-Y.;Ghelani, N.;Hogan, T.;Kanatzidis, M.G.
ReferenceIC&volume=7&fpage=191&details=yes target=icsd_help>Chemistry - A European Journal (2001) 7, 191-192
Link XRef SCOPUS Google
CompoundBi12.52 Pb2.48 Rb0.69 Se21 - Rubidium lead(II) bismuth(III) selenide (0.69/2.48/12.52/21) [AB4C26X42] [mS73] [i18 d a] []
Cell31.991(5), 4.1937(7), 17.4810(30), 90., 112.519(3), 90.
C12/M1 (12) V=2166.44
RemarksR=0.080100 : D T =298 :
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
Deviation of the charge sum from zero tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Bi1(2d)3
Bi2(4i)3
Pb1(4i)2
Bi3(4i)3
Pb2(4i)2
Bi4(4i)3
Bi5(4i)3
Bi6(4i)3
Pb3(4i)2
Bi7(4i)3
Bi8(4i)3
Rb1(4i)1
Se1(4i)-2
Se2(4i)-2
Se3(2a)-2
Se4(4i)-2
Se5(4i)-2
Se6(4i)-2
Se7(4i)-2
Se8(4i)-2
Se9(4i)-2
Se10(4i)-2
Se11(4i)-2
0.500.501
0.0300.7200.73
0.0300.7200.26
0.4400.0400.73
0.4400.0400.26
0.0700.1701
0.3900.6001
0.1500.6400.28
0.1500.6400.71
0.2200.1901
0.1900.9101
0.2400.4900.34
0.0400.4501
0.4700.7801
00001
0.4200.3301
0.0900.8901
0.3700.8701
0.1400.3301
0.3200.4501
0.2500.6901
0.3000.2001
0.2900.9501
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Bi1(2d)3
Bi2(4i)3
Pb1(4i)2
Bi3(4i)3
Pb2(4i)2
Bi4(4i)3
Bi5(4i)3
Bi6(4i)3
Pb3(4i)2
Bi7(4i)3
Bi8(4i)3
Rb1(4i)1
Se1(4i)-2
Se2(4i)-2
Se3(2a)-2
Se4(4i)-2
Se5(4i)-2
Se6(4i)-2
Se7(4i)-2
Se8(4i)-2
Se9(4i)-2
Se10(4i)-2
Se11(4i)-2
0.020.010.0200.010
0.020.010.0200.000
0.020.010.0200.000
0.020.010.0200.000
0.020.010.0200.000
0.020.010.0100.000
0.020.010.0100.000
0.060.020.0300.010
0.060.020.0300.010
0.020.010.0200.000
0.010.010.0200.000
0.010.350.0300.000
0.020.010.0200.010
0.010.010.0100.000
0.010.010.0100.000
0.010.010.0200.000
0.010.020.0300.000
0.010.010.0200.000
0.010.010.0100.000
0.040.020.010-.000
0.020.010.0200.000
0.020.010.0100.000
0.010.010.0100.000

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