222
Chapter 6: Crystal Structures of Classical Superconductors
6. AxB6C8Types
LT-BaMo6S s type, Chevrel phase, aP15, (2)
Pl-iTa
BaMo6S 8, SX, T = 173 K, R -- 0.070
a = 6.5896, b = 6.6500, c = 6.6899 A, ~ = 88.731, /~ = 88.818, y-- 88.059 ~ Z = 1 (Kubel and
Yvon, 1990)
Atom WP x y z
Ba
l(a) 0 0 0
Mo(1) 2(i) 0.23750 0.56443 0.41916
Mo(2) 2(i) 0.41765 0.23305 0.56528
Mo(3) 2(i) 0.56678 0.41669 0.23264
S(1) 2(0 0.1240 0.3924 0.7369
S(2) 2(i) 0.2556 0.2469 0.2524
S(3) 2(/) 0.3915 0.7359 0.1247
S(4) 2(i) 0.7376 0.1224 0.3878
For a list of triclinic Chevrel phases, see LT-Ni0.66Mo6Se 8.
For superconducting transition temperatures of Chevrel phases, see HT-Pb0.9Mo6S 8.
HT-Ni2.sMo6S s type, Chevrel phase, hR78, (148)
R3-f 4c
Cu2.76Mo6S8, T c = 10.9 K a, SX, R = 0.03
a = 9.713, c = 10.213 A, Z = 3 (Yvon
et al.,
1977; Fliikiger
et al.,
1977)
Atom WP x y z Occ.
Cu(1) 18(f) 0.15378 0.05862 0.00161
Cu(2) 18(f) 0.23611 0.14694 0.10334
Mo 18(f) 0.15080 0.16564 0.39103
S(1) 18(f) 0.05620 0.35913 0.07637
S(2) 6(c) 0 0 0.20195
0.24
0.22
aFor sample containing two LT modifications.
For a list of rhombohedral Chevrel phases and superconducting transition temperatures, see
HT-Pb0.9Mo6 S 8 .
LT-Nio.66Mo6Se 8 type, Chevrel phase, aP16, (2)
Pl-i 8
CUl.84Mo688, T c = 10.8 K, SX, T = 250 K, R = 0.08
a = 6.479, b = 6.559, c = 6.569A, ~ = 96.89,/~ = 95.74, ~, = 93.44 ~ Z = 1 (Yvon
et al.,
1979;
Fliikiger
et al.,
1977)
Atom WP x y z Occ.
Cu 2(i) 0.3407 0.0912 0.0576
Mo(1) 2(i) 0.0442 0.4013 0.2194
Mo(2) 2(i) 0.0943 0.7792 0.4629
Mo(3) 2(i) 0.2796 0.4567 0.5936
S(1) 2(i) 0.1266 0.2845 0.8595
S(2) 2(i) 0.2282 0.1261 0.3828
S(3) 2(i) 0.3627 0.6186 0.2826
S(4) 2(i) 0.7044 0.1995 0.1958
0.92
(continued)