Poole Ch.P., Jr. Handbook of Superconductivity
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176
Chapter 6:
Crystal Structures of Classical Superconductors
Compound a(A) c(A) T c (K) Ref.
Si 4.686 2.585 a 7.1 a 1, 2
Ge 4.884 2.692 a 5.35 b 1, 2
Sn 5.8316 c 3.1815 c 3.722 3, 2
GaSb 5.1785 2.8494 a 4.24 e 4, 5
InSb 5.810 3.136 r 2.1 g 6, 7
aAt 13 GPa.
bAt 11.5 GPa.
CAverage value.
aAt 23.3 GPa.
eprepared at 12 GPa, pressure released at 77 K.
fAt 4.3 GPa.
gPrepared above 2.25 GPa, pressure released at 77 K.
References: 1, Jamieson (1963); 2, Roberts (1976); 3, Donohue (1974); 4, Weir
et al.
(1987); 5,
McWhan
et al.
(1965); 6, Yu
et al.
(1978); 7, Geller
et al.
(1963).
W type, b.c.c., A2, c/2, (229)
Im3m-a
Nb, T c = 9.25 K, PX, T = 293 K
a = 3.304 A, Z = 2, Fig. 6.4a (Pialoux
et aL,
1982; Roberts, 1976)
Atom WP x y z
Nb 2(a) 0 0 0
Compound a(A) Tc(K ) Ref.
Zr 3.610 ... 1
Zro.92 Rho.o8 3.510 6.5 1
Zro.9oPto.lo ... 7.5 2
V 3.0321 a 5.40 3, 4
Nb 3.3008 a 9.25 3, 4
Nbo.7Zro. 3 3.376 11 5, 6
Ta 3.3019 a 4.47 3, 4
Mo 3.150 a 0.915 7, 4
Moo.6Reo. 4 3.124 12.0 8
Moo.84Rho.16 3.131 a 8 9, 6
W 3.165 1.5 10
Wo.5oTco.5o 3.118 8.1 10
Wo.65Reo.35 3.139 6.75 8
T1 3.8716 2.36 11, 12
aValue taken from figure.
bAt 523 K.
References: 1, Yorda
et al.
(1988); 2, Raub (1964); 3, Smimov and Finkel' (1966); 4, Roberts (1976);
5, Doi
et al.
(1966); 6, Matthias
et al.
(1963); 7, Pawar (1967); 8, Stewart and Giorgi (1978); 9,
Haworth and Hume-Rothery (1959); 10, Giorgi (1985); 11, Ponyatovskii and Zakharov (1962); 12,
Claeson (1966).
]. Tabulated Data 177
bQ
Binary Structure Types
1. AB
Types
~j-(AgZn) type,
Bb, hP9,
(147)
P3-gda
Ago.72Gao.28 , T c -- 7.5 K a, PX, T = 293 K, R = 0.059
a = 7.7677, c = 2.8778 A, Z = 9 (Stratton and Kitchingman, 1964; Alekseevskii, 1966)
Atom WP x y
Ag 6(g) 0.350 0.032 0.250
1 2 0.250
Ga(1) b 2(d) 5 5
Ga(2) l(a) 0 0 0
aSuperconducting phase not identified with certainty.
bGa(1) = Gao.76Ago.24.
13'-AuCd type, B19,
oP4,
(51)
Pmma-fe
Nb0.85Rhl.15, T c -- 3.00K, PX
a -- 4.510, b -- 2.813, c = 4.808 A, Z -- 2, Fig. 6.5 (Ritter
et al.,
1964; Savitskii
et al.,
1985)
Atom WP x y
1 0
Nb a
2(e)
1 1
Rh 2(f) ~
0.182
0.672
aNb = Nbo.85Rho.15.
Compound a(A) b(A) c(A)
re(K)
Ref.
Nbo.85Rhl.15 4.510 2.813 4.808 3.00 1", 2
Molr 4.429 2.752 4.804 8.8 3, 2
References: 1, Ritter
et al.
(1964); 2, Savitskii
et al.
(1985); 3, Giessen
et al.
(1966).
CrFe type, a phase,
D8b, tP30, (136) P42/mnm-ji2ga
substitution derivative of r-U,
A b
Moo.45Reo.55, T c --6.47 K, PX
a = 9.6010, r = 4.9850 A, Z = 30, Fig. 6.10a (Wilson, 1963" Koch and Scarbrough, 1971)
Atom a WP x y z
E 8(j) 0.3177 0.3177 0.2524
D 8(i) 0.0653 0.2624 0
C 8(i) 0.1316 0.5368 0
B 4(g) 0.3981 0.6019 0
A 2(a) 0 0 0
aAtom coordinates determined for a-CrFe (Bergman and Shoemaker, 1954); A =Re,
B = Moo.75Reo.25 , C = Moo.50Reo.50, D = Reo.81Moo.19 , E = Moo.62Reo.38.
(continued)
178 Chapter 6: Crystal Structures of Classical Superconductors
Compound a(A) c(A) T c (K) Ref.
Vo.24Reo.76 9.44 4.89 4.52 1", 2
Nbo.4oReo.6o 9.77 5.14 2.5 3, 4*
Nb0.60 Os0.40
9.85 5.06 1.85 3, 4*
Nbo.6oRho.40
9.80 5.07 4.04 3
Nbo.6olro.4o 9.842 5.045 2.20 5, 4"
Nbo.62Pto.38 9.91 5.13 4.01 3
Tao.aoReo.6o 9.77 5.09 1.4 3
Tao.6oRho.4o 9.80 5.09 2.35 3
Moo.3oTco.70 9.5091 4.9448 12.0 a 6, 7
Moo.35Reo.65 9.57 4.97 8.6 3, 8*
Moo.63Ruo.37 9.5652 4.9362 8.8 9
Mo0.62Oso.38 9.60 4.93 5.65 3, 4*
Moo.74Iro.26 b 9.63 4.96 6.7 3, 4*
W0.25 Tc0.75
9.478 4.950 9.0 10
Wo.5oReo.5o 9.63 5.01 5.03 3
Wo.6oRuo.4o 9.57 4.96 4.67 3
Wo.66Oso.34
9.63 4.98 3.81 3
Wo.72Iro.28 9.67 5.00 4.46 3
~Value taken from figure.
bNominal composition of sample also containing A 15 phase.
References: 1, Eremenko
et aL
(1983); 2, Roberts (1976); 3, Bucher
et al.
(1961); 4, Spooner and
Wilson (1964); 5, Koch and Scarbrough (1971); 6, Darby and Zegler (1962); 7, Compton
et al.
(1961);
8, Wilson (1963); 9, Rasmussen and Lundtoft (1987); 10, Giorgi (1985).
CsCI type, B2, cP2, (221)
Pm~3m-ba
VRu, T c = 5.1 K a, PX, T = 300 K
a = 2.986 A, Z = 1, Fig. 6.7a (Marezio
et al.,
1971" Susz
et al.,
1979)
Atom WP x y z
V l(a) 0 0 0
1 1 1
Ru l(b) ~ ~
aFor composition Vl.09Ruo.91 .
Compound a(A) Tc(K ) Ref.
Zrl.o2Rho.98 3.264 2.4 1
HfOs 3.239 2.4 2, 3
Vl.o2Ruo.98 a 2.990 5.1 b 4, 5
VI.o6Ruo.goRho. 14 ... 6.50 5
VI.10Os0.90
3.01C 1.7 5
aTransforms to a tetragonal structure below room temperature, a -- 2.928, c = 3.118 A at 110 K.
bFor composition Vl.o9Ruo.91.
CValue taken from figure.
References: 1, Jorda
et al.
(1988); 2, Dwight (1959); 3, Savitskii
et al.
(1985); 4, Marezio
et aL
(1971);
5, Susz
et al.
(1979).
J. Tabulated Data 179
CuAu type, L1 o, tP2, (123)
P4/mmm-da
Nbo.95Irl.os, T c = 4.75 K, PX
a = 2.848, c -- 3.863 A, Z -- 1, Fig. 6.5 (Giessen and Grant, 1964; Savitskii
et al.,
1985)
Atom WP x y
Nb a l(a) 0 0 0
1 1 1
Ir l(d) ~ ~
aNb --
Nbo.95Iro.os.
Compound a(A) c(A)
Tc(K)
Ref.
Nbo.96Rhl.o4
2.842 3.809 3.76 1, 2
Nbo.95Irl.o5 2.848 3.863 4.75 1, 2
References: 1, Giessen and Grant (1964); 2, Savitskii
et al. (1985).
FeAs type, westerveldite, B14 (B31a),
oP8,
(62)
Pnma-c 2
IrGe, T c - 4.7 K, PX
a - 5.611, b -- 3.490, c = 6.281 A, Z - 4 (Pfisterer and Schubert, 1950; Matthias
et al.,
1963)
Atom WP x y z
1 0.192
Ir 4(c) 0.010
1 0.590
Ge 4(c) 0.185
aDefined on isotypic MnP.
Compound a(A) b(A) c(A) Tc(K ) Ref.
AuGa 6.267 3.421 6.397 1.17 1", 2
PdSi 5.599 3.381 6.133 0.93 1", 3
PtSi 5.595 3.603 5.932 0.88 1", 3
RhGe 5.70 3.25 6.48 0.96 4*, 3
IrGe 5.611 3.490 6.281 4.7 1 *, 5
PdGe 5.782 3.481 6.259 < 0.30 1 *, 2
PtGe 5.733 3.701 6.088 0.40 1", 3
PdSn 6.13 3.87 6.32 0.41 1", 3
References: 1, Pfisterer and Schubert (1950); 2, Savitskii
et al.
(1985); 3, Raub
et al.
(1963); 4, Geller
(1955); 5, Matthias
et al.
(1963).
FeB type, B27 (B15a),
oP8,
(62)
Pnma-c 2
CeCu, SX, R = 0.110
a = 7.30, b - 4.30, c - 6.36 A, Z = 4 (Larson and Cromer, 1961)
Atom WP x y
Ce 4(c) 0.1670
Cu 4(c) 0.0413
0.6469
0.1034
aDefined on superseded structure proposal.
(continued)
180
Chapter 6: Crystal Structures of Classical Superconductors
Compound a(A) b(A) c(A) T c (K) Ref.
LaCu 7.543 4.616
5.724 5.85 1, 2
CeCu 7.30 4.30 6.36 ... 3*
References; 1, Cirafici and Palenzona (1977); 2, Smith and Luo (1967); 3, Larson and Cromer (1961).
1]-MoCI_ x type,
hP12,
(194)
P63/mmc-f2ba
MOC0.67 , T c = 8.9 K, PX
a = 3.01, c = 14.61 A, Z = 6 (Nowotny
et al.,
1954; Morton
et al.,
1971)
Atom WP x y
Occ.
1 2 0.5833
Mo(1) 4(f) ~ g
1
Mo(2) 2(b) 0 0
1 2 0.1667
C(1) 4(f) ~
C(2) 2(a) 0 0 0
0.67 a
0.67 a
apartial occupancy stated in Parth6 and Yvon (1970).
NaCI type, rock salt, B1, cF8, (225)
Fm3m-ba
NbNo.98, T c = 16.0 K, PN, R = 0.037
a = 4.394 A, Z = 4, Fig. 6.17 (Christensen, 1977a; Matthias
et al.,
1963)
Atom WP x y
OCC,
Nb 4(a) 0 0 0
1 1 1
N 4(b) i i
0.98
Compound a(A) T~(K) Ref.
ZrB 4.65 3.4 1
HfB 4.62 3.1 1
TiCo.94 4.32965
VCo.84 a 4.159
NbCo.98 4.4704
Nbo.8oWo.2oC 4.447 b
TaC 4.4548
TaCo.6oNo.4o ...
MoC 4.2777
WC 4.266
TiNo.99 4.24129
ZrN 4.585
HfN 4.512
VNl.oo 4.13711C
NbNo.98 4.394
NbNo.75Co.25 4.419
n.o.
n.o.
11.1
13.6 b
10.1
11.3
14.3
10.0
5.6
10.7
8.83
8.5
16.0 u
18.0
2*
3
4,5
4
4
6
4
4
2", 5
7", 8
9,8, 10"
11", 8
12", 5
9
(continued)
J. Tabulated Data 181
PdH 4.08 9.62 e 13, 14"
PdD ... 10.7 13
aMaximum carbon content VC0.88 for samples prepared by usual techniques (Toth
et aL,
1965).
bValue taken from figure.
CStoichiometfic compound transforms to a tetragonal structure at 205K, space group
P42m,
a = 4.1314, c= 4.1198A at 45K (Kubel
et aL,
1988)*.
aT e
-- 17.3 K reported for thin film (Keskar
et al.,
1971).
eT c = 16.6, 15.6 and 13.6K reported for Pdo.55Cuo.asHo.7, Pdo.7oAgo.3oHo. 8 and Pdo.84Auo.16Ho. 9
(Stritzker, 1974).
References: 1, Shulishova and Shcherbak (1967); 2, Dunand
et al.
(1985); 3, Samsonow and Morosow
(1971); 4, Willens
et al.
(1967); 5, Matthias
et aL
(1963); 6, Tothet
aL
(1965); 7, Christensen (1975);
8, Roberts (1976); 9, Pessall
et al.
(1968); 10, Christensen (1990); 11, Kubel
et al.
(1987); 12,
Christensen (1977a); 13, Savitskii
et al.
(1985); 14, Khodyrev
et al.
(1978).
LT-Nbl_x S type,
hP16,
(186)
P63mc-c 2ba
MoN a, T c = 15.1 K, PX, R = 0.06
a = 5.745, c = 5.622 A, Z = 8 (Bezinge
et al.,
1987)
Atom WP x y
Mo(1) 6(c) 0.490 0.510 0.000
Mo(2) 2(a) 0 0 0.000
N(1) 6(c) 0.8333 0.1667 0.25
1 2 0.25
N(2) 2(b) 5
aprepared at 6 GPa.
NiAs type, nickeline, B81,
hP4,
(194)
P63/mmc-ca
branch e-FeN0.5, L'3
NiBi, T c = 4.25 K, PX
a = 4.070, c = 5.35 A, Z = 2 (H~igg and Funke, 1929; Zhuravlev
et al.,
1962)
Atom WP x y
Ni 2(a) 0 0 0
1 2 1
Bi 2(c) ~ ~
Compound a(A) c(A) Tr (K) Ref.
MoCo.5 3.00 4.77 5.8 1
WCo. 5 3.00 4.72 3.05 2
PdSb 4.078 5.593 1.5
PtSb 4.138 5.483 2.1
RhBi 4.094 5.663 a 2.2
NiBi 4.070 5.35 a 4.25
PtBi 4.324 5.501 1.21
3
4,3
3
(continued)
182 Chapter 6:
Crystal Structures
of
Classical Superconductors
IrTe 3.930 5.386 3.0 5, 6
PdTe 6 4.150 5.670 4.5 7
aBismuth-poor boundary.
bTwo-phase sample.
References: 1, Morton et aL (1971); 2, Morton et aL (1972); 3, Zhuravlev et aL (1962); 4, H/igg and
Funke (1929); 5, Groeneveld Meijer (1955); 6, Raub et al. (1965); 7, Kjekshus and Pearson (1965).
TaIr type, oP12, (51) Pmma-jife
Tao.86Irl.14 a,
PX
a = 13.661, b = 2.830, c = 4.803 A, Z = 6, Fig. 6.5 (Ferguson et al., 1963)
Atom b WP x y
1 0.32
Ta(1) 4(j) 0.583
1 1 0.04
Ta(2) 2(f) ~
Ir(1) 4(i) 0.083 0 0.18
1 0 0.54
Ir(2) 2(e)
aNominal composition.
bSite occupation not refined.
Compound a(A) b(A) c(A) Tc (K)
Ref.
Nb0.85 Ir1.15 13.619 2.823 4.818 4.6
Tao.86 Ir1.14 13.661 2.830 4.803 n.o.
1,2
3*,2
References: 1, Giessen and Grant (1964); 2, Savitskii et aL (1985); 3, Ferguson et al. (1963).
4H-Til+xS z type, hP8, (1986) P63mc-b3a
Til.23S2, SX, R = 0.026
a = 3.4198, c = 11.444 A, Z = 2 (Norrby and Franzen, 1970)
Atom WP x
Occ.
1 2
Ti(1) 2(b) ~
1 2
Ti(2) 2(b) 5
1 2
S(1) 2(b) ~ 5
S(2) 2(a) 0 0
0.10910
0.37461
0.74750
0.00000
0.227
Compound a(A) c(A) Tc (K)
Ref.
Ti1.23 $2 3.4198 11.444
Li0. 3 Til. 1S
2
3.439 11.511
13
1"
2
References: 1, Norrby and Franzen (1970); 2, Barz et al. (1972).
J. Tabulated Data 183
o~-TlI type,
B33
(Bfa), oS8,
(63)
Cmcm-c 2
TaB, T c = 4.0 K, PX
a = 3.276, b = 8.669, c -- 3.157 A, Z = 4 (Kiessling, 1949; Shulishova and Shcherbak, 1967)
Atom WP x y
Ta 4(c) 0 0.354
B 4(c) 0 0.060
aDefined on isotypic CrB.
Compound a(A) b(A) c(A) Tc(K ) Ref.
TaB 3.276 8.669 3.157 4.0 1", 2
NbB 3.297 8.72 3.166 8.25 3, 4
References: 1, Kiessling (1949); 2, Shulishova and Shcherbak (1967); 3, Nowotny
et al.
(1959); 4,
Matthias
et al.
(1963).
WC type, B h,
hP2,
(187)
P6m2-da
MoC, T c = 9.26 K, PX
a = 2.898, c = 2.809 A, Z = 1 (Schuster
et al.,
1976; Roberts, 1976)
Atom WP x y
Mo l(a) 0 0 0
1 2 1
C l(d) ~ ~
2H-ZnS type, wurtzite, B4,
hP4,
(186)
P63mc-b 2
GaN, T c = 5.85 K, SX, R = 0.026
a = 3.190, c = 5.189 A, Z -- 2 (Schulz and Thiermann, 1977; Alekseevskii
et al.,
1963)
Atom WP x y
1 2
Ga
2(b) 5
1 2
N
2(b) 5 5
0.000
0.377
2. AB2 Types
AIB 2 type, C32,
hP3,
(191)
P6/mmm-da
NbB2 a, PX
a = 3.111, c = 3.263 A, Z = 1, Fig. 6.14a (Cooper
et al.,
1970)
Atom b WP x
Nb l(a) 0 0 0
1 2 1
B 2(d) ~ g
aNominal composition.
bSite occupation not refined.
(continued)
184 Chapter 6: Crystal Structures of Classical Superconductors
Compound a a(A) c(A) Tr (K) Ref.
NbB 2 3.111 3.263 n.o. 1
NbB2.5 b 3.098 3.308 6.4 1
Nb0.95 Sc0.05 C2. 5
3.096 3.316 6.6 1
Nb0.95 Y0.05 B2.5 c
3.093 3.312 9.3 1
Nb0.90 Th0.10 B2.5 c 3.106 3.303 7.0 1
MoB 2 3.041 3.065 n.o. 1
MOB2.5 a 3.047 3.119 8.1 1
Moo.9o SCo.loB2. 5 3.049 3.162 9.0 1
M%95 Yo.o5 B2.5 e 3.040 3.074 8.6 1
MOo.85 Zro. ~ 5 B2. f 3.052 3.193 11.2 1
Moo.9oHfo. loB2.5 3.053 3.157 8.7 1
Mo0.85 Nb0. ~ 5 B2.5 3.048 3.153 8.5 1
ThSil. 5 3.985 4.220 2.41 g 2, 3
aFor borides nominal composition of sample.
bData for
Nbl_xTxB2.s(T
= Ti, Zr, Hf, V, Mo, Ru; T c < Tc(NbB2.5) ) reported in Cooper
et al.
(1970).
CMultiphase sample containing also RB 4 and RB 6.
dSplat-melted; data for
MOl_xTxB2.5
(T = Ti, V, Ta, Au, A1; T c < To(MoB2.5) ) reported in Cooper
et
al.
(1970).
eMultiphase sample containing also Mo2B 5.
fSplat-melted.
gFor nominal composition ThSi 2.
References: 1, Cooper
et al.
(1970); 2, Jacobsen
et al.
(1956); 3, Hardy and Hulm (1954).
CaC2 type, C1 la,
tI6,
(139)
I4/mmm-ea
YC2, T c = 3.88 K, PN, RT,
Rwp
= 0.115
a = 3.663, c = 6.171 A, Z = 2 (Jones
et al.,
1984; Giorgi
et al.,
1968)
Atom WP x y z Occ.
Y 2(a) 0 0 0
C 4(e) 0 0 0.3957
Compound a(A) c(A) T~(K) Ref.
YC2 3.6614 6.1725 3.88 1,
2*, 3*
LaC2 3.934 6.572 1.61 2*, 4, 5*
LuC 2 3.563 5.964 3.33 2", 4
References: 1, Giorgi
et al.
(1968); 2, Atoji (1961); 3, Jones
et al.
(1984); 4, Roberts (1976); 5, Jones
et al.
(1991).
J. Tabulated Data 185
0-CuAI 2 type, C16, tI12, (140)
I4/mcm-ha
ZrRh 2, T c = 11.3 K, PX
a = 6.496, c = 5.605 A, Z = 4, Fig. 6.12 (Havinga
et al.,
1972a; Jorda
et al.,
1988)
Atom WP x y z
1
Zr 4(a) 0 0
Rh 8(h) 0.1667 0.6667 0
Compound a(A) c(A) T c (K) Ref.
Th2Cu 7.324 5.816 3.44 1", 2
Th2Ag 7.591 5.844 2.19 1", 2
ThzAu 7.462 5.989 3.65 1", 2
Zr2Co 6.364 5.518 5.0 1", 2
Zr2Rh 6.490 5.605 11.3 3, 1"
ZrzIr 6.51 5.62 7.6 4, 5
ZrzNi 6.483 5.267 1.58 1", 2
Mo2B 5.547 4.739 5.07 1", 2
W2B 5.568 4.744 3.22 1", 2
AgIn 2 6.881 5.620 2.11 1", 2
PdT12 6.712 5.748 1.32 1", 2
PtT12 6.822 5.565 1.58 1", 2
RhPbl. 9 6.674 5.831 1.32 1", 2
PdPb 2 6.865 5.844 3.01 1", 2
AuPb 2 7.338 5.658 3.10 1", 2
References: 1, Havinga
et al.
(1972a); 2, Havinga
et al.
(1972b); 3, Jorda
et al.
(1988); 4, Eremenko
et
al.
(1983); 5, Savitskii
et al.
(1985).
~-Fe2N type, oP12, (60)
Pbcn-dc
Mo2 Ca, T c -- 7.3 K, PN, RT, R B = 0.050
a = 4.735, b -- 6.025, c = 5.210A, Z -- 4 (Epicier
et al.,
1988"; Morton
et al.,
1971)
Atom WP x y z
Mo 8(d) 0.245 0.375 0.0833
1
C 4(c) 0 0.125
apartly disordered arrangement of C atoms and vacancies and existence of orthorhombic super-
structure reported in Christensen (1977b)*.
Compound a(A) b(A) c(A) T c(K) Ref.
Mo2C 4.73 6.02 5.20 7.3 a 1, 2*, 3*
W2C
4.72 5.98 5.17 3.90 4
aT c = 12 K reported in Roberts (1976).
References: 1, Morton
et al.
(1971); 2, Parth6 and Sadagopan (1963); 3, Epicier
et al.
(1988); 4,
Morton
et al.
(1972).