Poole Ch.P., Jr. Handbook of Superconductivity

206 Chapter 6: Crystal Structures of Classical Superconductors

Na9.7C60 h

Fm3

14.59 < 2 15"

K3T14.5C60' f.c.c. 14.7 25.6 16

Rb2.7T12.2C60 j f.c.c. 14.46 45.0 k 16

aOrder-disorder phase transition takes place at 249 K, LT-modification refined in space group

Pa3,

a = 14.0408/~ at 5K (David

et al.,

1991").

bpolymer structure; order-disorder phase transition takes places at 423 K, for HT-modification

a = 14.07 A at 473 K, space group

Fm3m;

slow cooling to room temperature produced disproportio-

nation to C60 and K3C60; monoclinic structure observed after rapid quenching,

C2/m,

a = 17.092,

b = 9.771, c = 19.209 A, fl = 124.06 ~ at 19 K (Zhu

et al.,

1995").

CPolymer structure.

dT~

= 12 K reported for sample containing 1% Li2CsC60 in Tanigaki

et al.

(1992).

eDisproportionation to Na2C60 and Na6C60 observed below 250 K (Rosseinsky

et al.,

1992).

fOrder-disorder phase transition takes place at 299 K, LT-modification refined in space group

Pa3,

a = 14.0458 A at 1.6K (Prassides

et al.,

1994").

gSample of nominal composition Sr3C60 containing also 66.2% of "A15-type" phase.

hComposition from chemical analysis.

/Nominal composition of sample, prepared from mixture

C60/C70,

also containing body-centered

tetragonal phase.

~ominal composition of sample also containing body-centered tetragonal phase.

kNo similar value reported elsewhere.

References: 1, Tanigaki

et al.

(1992); 2, David

et al.

(1991); 3, Stephens

et al.

(1994); 4, Rosseinsky

et

aL

(1992); 5, Hirosawa

et al.

(1994); 6, Prassides

et al.

(1994); 7, Zhou

et al.

(1993); 8, Stephens

et al.

(1991); 9, Rosseinsky

et al.

(1993); 10, Fischer

et al.

(1995); 11, Fleming

et al.

(1991a); 12, Kortan

et

al.

(1994); 13, Ozdas

et aL

(1995); 14, Kortan

et al.

(1992a); 15, Yildirim

et al.

(1992); 16, Iqbal

et al.

(1991).

Cs6C60 type, ci132, (204)

Im3-h2ge

Ba6C60, T c = 7 K, PX,

R B

= 0.096

a = 11.171 A, Z = 2 (Kortan

et al.,

1992b)

Atom WP x y

1

Ba 12(e) 0.2207 0

C(1) 48(h) 0.0635 0.2301 0.2057

C(2) 48(h) 0.1029 0.1262 0.2693

C(3) 24(g) 0 0.0635 0.3087

Compound

Fullerides with

C60

molecules in (approximate) b.c.c, arrangement.

Space Group a(A) c(A) To(K)

Ref.

Sr 3

C60 a

Ba3C60

Pm3

11.140 n.o.

Pm3n

11.343 n.o. 2*

(continued)

J. Tabulated Data 207

K4C6o

I4/mmm 11.886 10.774 n.o. 3

Rb4C6o I4/mmm 11.962 11.022 n.o. 3

Cs4C6o

I4/mmm 12.057 11.443 n.o. 3

K6C6o Im3 11.385 n.o. 3

Rb6C6o Ira3 11.548 n.o. 3

Cs6C6o Im3 11.79 n.o. 4*

Sr6 C6o Im3 10.975 4 1 *

Ba6C6o Im3 11.171 7 5*

aMulti-phase sample also containing 33.8% of s Sr2.o8C6o.

References: 1, Kortan et al. (1994); 2, Kortan et al. (1993); 3, Fleming et al. (1991b); 4, Zhou et al.

(1991); 5, Kortan et al. (1992b).

c. Ternary Structure Types

1. ABCTypes

ls-GdCBr type, mS12, (12) C2/m-i 3

YCI, T c = 9.7 K, SX, T = 293 K, R = 0.075

a = 7.174, b = 3.866, c = 10.412A,/~ = 92.98 ~ Z = 4, Fig. 6.18a (Mattausch et al., 1994; Simon

et al., 1996)

Atom WP x y z

Y 4(i) 0.1470 0 0.1316

C 4(i) 0.429 0 0.037

I 4(i) 0.1707 0 0.6676

Compound a(/~) b(,~) c(/~) /~(~ Tc(K ) Ref.

YCC1 6.830 3.712 9.332 95.01 2.30 1

YCClo.65 Bro.35 6.866 3.731 9.568 94.82 3.55 1

Nao.23YCBI a 7.061 3.724 10.464 92.96 6.2 2*

LaCBr 7.451 4.056 10.026 94.31 6.2 3

LaCBro.85 C lo. 15 7.421 4.045 10.013 94.70 7.2 3

LaCBro.9oIo. lo 7.508 4.051 10.287 93.77 5.0 3

GdCBr 7.025 3.8361 9.868 94.47 n.o. 4", 5

YCI 7.217 3.879 10.435 93.55 9.7 1, 6*

YCIo.88 Clo.12 7.172 3.857 10.452 93.79 10.70 1

YCIo.75 Bro.25 7.154 3.851 10.388 93.92 11.10 1 *

LaCI 7.673 4.130 10.843 92.99 < 2 3

LaCIo.sClo. 5 7.570 4.086 10.644 93.69 3.7 3

aFilled-up derivative.

References; 1, Simon et al. (1996); 2, B~icker et al. (1996); 3, Ahn et al. (1997); 4, Schwanitz-Schfiller

and Simon (1985); 5, Simon et al. (1991); 6, Mattausch et al. (1994).

208 Chapter 6: Crystal Structures of Classical Superconductors

3s-GdCBr type, mS12, (12) C2/m-i 3

YCBr, T c = 5.03 K, PN, Rwp = 0.055

a = 6.990, b = 3.765, c = 9.949 A, fl = 100.1 ~ Z = 4, Fig. 6.18b (Simon et al., 1996)

Atom WP x y z

Y 4(i) 0.4040 0 0.1485

C 4(i) 0.0861 0 0.0361

Br 4(i) 0.2099 0 0.6667

Compound a(A) b(A) c(A) fl(~ Tc(K ) Ref.

YCBr 6.958 3.767 9.932 99.97 5.05 1"

YCBro.88 Clo.12 6.941 3.761 9.898 99.94 4.70 1

YCBro.62 Io.38 7.054 3.808 10.321 100.06 7.00 1

GdCBr 7.066 3.827 9.967 99.95 n.o. 2", 3

TbCBr 7.015 3.801 9.948 100.05 n.o. 2, 3

References: 1, Simon et al. (1996); 2, Mattausch et aL (1992); 3, Simon et aL (1991).

LaPtSi type,

tI12, (109) I41md-a 3

substitution derivative of ~-ThSi 2, C c

LaPtSi, T c - 3.3 K, SX, R = 0.052

a = 4.2490, c = 14.539 A, Z = 4 (Klepp and Parth6, 1982a; Evers et al., 1984)

Atom WP x y z

La 4(a) 0 0 0.581

Pt 4(a) 0 0 0.1660

Si 4(a) 0 0 0.000

Compound a(A) c(A) T c (K) Ref.

LaPtSi 4.245 14.54 3.3 1, 2*

ThRho.96Si1.04 4.128 a 14.28 a 6.45 3

ThIrSi 4.142 a 14.27 a 6.50 3

LaIrGe 4.3166 14.430 1.64 4, 5

LaPtGe 4.266 14.96 3.4 1

aValue taken from figure.

References: 1, Evers et aL (1984); 2, Klepp and Parth6 (1982a); 3, Lejay et aL (1983); 4, Hovestreydt

et aL (1982); 5, Subba Rao et aL (1985).

J. Tabulated Data 209

NbPS type,

o112,

(71)

Immm-jig

NbPS a, T c -- 12.5 K, PX, T = 298 K, R = 0.093

a = 3.438, b = 4.725, c -- 11.88 A, Z -- 4 (Donohue and Bierstedt, 1969)

Atom WP x y

1 0 0.1232

Nb 4(j)

P 4(g) 0 0.265 0

S 4(i) 0 0 0.288

aprepared at 6.5 GPa.

TiFeSi type, 0/36, (46)

Ima2-c2b4a

TiFeSi, SX, R = 0.094

a = 6.997, b = 10.830, c = 6.287 A, Z = 12 (Jeitschko, 1970)

Atom WP x y

1

Ti(1) 4(b)

1

Ti(2) 4(b)

1

Ti(3) 4(b)

Fe(1) 8(r 0.5295

Fe(2) 4(a) 0

Si(1) 8(c) 0.5060

1

Si(2) 4(b)

0.2207

0.4979

0.7996

0.1236

0

0.3325

0.0253

0.0206

0.1677

0.0463

0.3699

0.0000

0.2452

0.2554

Compound a(A) b(A) c(A) T c (K)

Ref.

NbReSi 7.070 11.442 6.606

TaReSi 7.002 11.614 6.605

TiFeSi 6.997 10.830 6.287

5.1

4.4

NbRuSi 7.123 11.413 6.535 2.65

TaRuSi 7.222 11.111 6.482 3.15

2*

References: 1, Subba Rao

et al. (1985);

2, Jeitschko (1970).

TiNiSi type, oP12, (62)

Pnma-c 3

substitution derivative of Co2P

ZrRuP, T c = 3.82 K, SX, R = 0.036

a = 6.4169, b = 3.8623, c = 7.3215 A, Z = 4, Fig. 6.14d (Miiller

et al.,

1983)

Atom WP x y

1

Zr 4(c) 0.0225

1

Ru 4(c) 0.1508

1

P 4(c) 0.2744

0.6804

0.0606

0.3778

(continued)

210 Chapter 6: Crystal Structures of Classical Superconductors

Compound a(A)

b(A) c(A) Tc(K ) Ref.

YIrSi 6.789

TilrSi 6.2578

ZrlrSi 6.5578

HflrSi 6.4710

ZrRuP 6.4169

NbRuP 6.318

TaRuP 6.288

ZrRhP 6.483

NbRhP 6.306

TaRhP 6.253

4.188 7.462 2.70 1

3.8581 7.2006 < 1.7 1

3.9537 7.3762 2.04 1

3.9380 7.3763 3.50 1"

3.8623 7.3215 3.82 2*

3.719 7.173 < 1.1 2

3.713 7.164 < 1.1 2

3.787 7.393 1.55 2

3.737 7.187 4.42 2

3.736 7.180 4.86 2

References: 1, Xian-Zhong

et al. (1985);

2, Miiller

et al. (1983).

ZrNiAl type, hP9, (189)

P62m-gfda

substitution derivative of Fe2P, C22

ZrRuP, T c = 12.93 K, PX, R, = 0.10

a - 6.459, c = 3.778 A, Z = 3, Fig. 6.14b (Barz

et al.,

1980; Meisner and Ku, 1983)

Atom WP x

Zr 3(f) 0.585 0 0

1

Ru 3(g) 0.235 0

1 2 1

P(1) 2(d) g g

P(2) l(a) 0 0 0

Compound a(A) c(A) T c (K)

Ref.

TiRuP 6.303 3.567 1.3 1", 2*

ZrRuP 6.459 3.778 12.93 a 2*, 1"

HfRuP 6.414 3.753 10.8 2, 1"

TiOsP 6.285 3.625 <0.35 2, 1

ZrOsP 6.460 3.842 7.4 2, 1

HfOsP 6.417 3.792 6.10 2, 1

ZrRuAs 6.586 3.891 11.90

HfRuAs 6.568 3.842 4.93

ZrOsAs 6.602 3.794 8.0

HfOsAs 6.569 3.808 3.2

aT c

--

13.3 K determined for sample containing --,83% of the phase.

References: 1, Meisner and Ku (1983); 2, Barz

et al.

(1980).

J. Tabulated Data 211

ZrSO type, r (198) P213-a 3

LaIrSi, T c = 2.3 K, PX, R = 0.12

a = 6.337 A, Z = 4 (Chevalier

et al.,

1982a)

Atom WP x y

La 4(a) 0.365 0.365 0.365

Ir 4(a) 0.077 0.077 0.077

Si 4(a) 0.674 0.674 0.674

Compound a(A) T c (K) Ref.

LaRhSi 6.296

4.35 1

LaIrSi 6.337 2.3 1", 2*

References: 1, Chevalier

et al.

(1982a); 2, Klepp and Parth6 (1982b).

2. ABCn

Types (n > 2)

LuRuB 2 type, oP16, (62)

Pnma-dc 2

LuRuB2, T c = 9.99 K, SX, R = 0.085

a = 5.809, b = 5.229, r = 6.284 A, Z = 4 (Shelton

et al.,

1980; Ku and Shelton, 1980)

Atom WP x y z

1 0.6648

Lu 4(c) 0.0105

l 0.1824

Ru 4(c) 0.1816

B 8(d) 0.358 0.084 0.464

Compound a a(A) b(A) c(A) T c (K) Ref.

YRuB 2 5.918 5.297 6.377 7.80 1, 2

Yo.8 Sco.2 RuB2 ......... 8.10 2

LuRuB 2 5.809 5.229 6.284 9.99 1 *, 2

ScOsB 2 5.647 5.178 6.184 1.34 1, 2

YOsB 2 5.905 5.299 6.391 2.22 1, 2

LuOsB 2 5.809 5.231 6.318 2.66 1, 2

aData for RRuB 2 and ROsB 2 (R = Tb-Tm) reported in Shelton

et al.

(1980); data for PuTB 2

(T = Tc, Re, Ru, Os) reported in Rogl

et al.

(1987).

References: 1, Shelton

et al.

(1980); 2, Ku and Shelton (1980).

212

Chapter 6: Crystal Structures of Classical Superconductors

MnCu2Al type, Heusler phase, L21, cF16, (225)

Fm3m-cba

substitution derivative of BiF 3, D03

YPdESn a, T c -- 5.5 K, SX

a = 6.718 A, Z = 4, Fig. 6.7b (Jorda

et al.,

1985)

Atom WP x y z

1 1 1

Y

4(b) ~ i

Pd

1 1 1

Sn 4(a) 0 0 0

aSample of nominal composition Yo.24Pdo.52Sno.24.

Compound a a(A)

T(K) Ref.

ScAu2A1 6.535 4.40 1, 2

ScAu2In 6.692 3.02 1, 2

ScPd2Sn 6.503 2.15 3

YPd2In 6.723 0.85 4

YPd2 Sn b 6.718 5.5 5

YPd2Pb 6.790 4.76 4

YPd2Sb 6.691 0.85 4

YPdEBi 6.825 <0.07 4

TmPd2Sn 6.670 2.82 3

YbPd2Sn 6.658 2.42 3

LuPd2Sn 6.645 3.05 3

aData for RPd2Sn (R = Tb-Er; superconductivity not observed) reported in Malik

et al.

(1985).

bSample of nominal composition Y0.24Pd0.52Sn0.24 .

References: 1, Dwight and Kimball (1987); 2, Savitskii

et al.

(1985); 3, Malik

et al.

(1985); 4,

Ishikawa

et al.

(1982); 5, Jorda

et al.

(1985).

Mo2BC type, oS16, (63)

Cmcm-c 4

Mo2BC, T c = 5.4 K, SX, R = 0.035

a = 3.086, b = 17.35, c = 3.047 A, Z = 4, Fig. 6.22 (Smith

et al.,

1969)

Atom WP x

Mo(1) 4(c) 0

Mo(2) 4(c) 0

B 4(c) 0

C 4(c) 0

0.1861

0.4279

0.0269

0.3080

(continued)

J. Tabulated Data 213

Compound a(A) b(A) c(A) T c (K) Ref.

Mo2BC a 3.084 b 17.355 b 3.045 b 7.5 1, 2", 3*

Mol.18Rh0.2BC 3.083 b 17.323 b 3.0426 9.0 b 4

Nb2BNo.98 3.172 17.841 3.114 2.5 5*

aData for MO2_xTxBC (T = Zr, Hf, Nb, Ta, W; T c < Tc(Mo2BC)) reported in Lejay et al. (1981a, b).

bValue taken from figure.

References: 1, Lejay et al. (198 lb); 2, Jeitschko et al. (1963b); 3, Smith et al. (1969); 4, Lejay et al.

(1981a); 5, Rogl et al. (1988).

CaTiO 3 type, perovskite, E21 , cP5, (221) Pm3m-dba

Bao.57Ko.a3BiO3, T c = 30 K, PN, T = 10 K, Rwp = 0.0857

a -- 4.2742 A, Z -- 1, Fig. 6.23 (Pei et al., 1990)

Atom WP x y

1 1 1

Ba a l(b) ~ ~

Bi l(a) 0 0 0

1 0 0

O 3(d)

aBa = Bao.s7Ko.43 .

Cr3AsN antitype, t/20, (140)I4/mcm-hcba

deformation derivative of CaTiO 3, perovskite, E21

BaPbo.sBio.203, T c -- 10K a, PN, T- 10K, Rwp = 0.0795 b

a = 6.0217, c = 8.6110A, Z -- 4 (Marx et aL, 1992)

Atom WP x y

1 1

Ba 4(b) 0 ~

Pb c 4(c) 0 0 0

O(1) 8(h) 0.2134 0.7134 0

1

O(2) 4(a) 0 0

aValue taken from figure.

bSample contained 42% of nonsuperconducting orthorhombic modification.

cpb -- Pb0. 8 Bi0. 2 .

Compound a(A) c(A) T c (K)

Ref.

BaPbo.75 Sbo.25 O3 6.028 8.511

B aPbo. 7 B io. 3 03 6.0576 8.6182

B aPbo. 5 B io.25 Tlo.25 02.91 b 6.0564 8.5947

3.5

11.5 a

9

1

2*

3*

aValue taken from figure; T c = 13 K reported in Sleight et al. (1975).

bSite 0(2) split into 16(j) 0.0375 0 88

References: 1, Cava et al. (1989); 2, Marx et al. (1992); 3, Iqbal et al. (1990).

214

Chapter 6: Crystal Structures of Classical Superconductors

RbxWO 3 type, hexagonal bronze, hP26, (193)

P63/mcm-kjgb

Rb0.28WO 3, T c = 2.90 K, SX, R = 0.047

a = 7.3875, c = 7.5589 A, Z = 6 (Labb6

et al.

1978; Wanlass and Sienko, 1975)

Atom WP x y z Occ.

Rb 2(b) 0 0 0

1

W 6(g) 0.48053 0

O(1) 12(k) 0.4769 0 0.0009

1

0(2) 12(/') 0.2149 0.4224

0.85

0.5

Compound a(A) c(A) T c (K) Ref.

WO 3 7.3244 7.6628 ... 1"

Ko.20WO 3

7.3869 7.5101 a 5.70 b 2*, 3

Rb0.28WO 3 7.3875 7.5589 6.55 b 4*, 3

Cs0.20WO3 7.4203 7.5674 4.76 b 2", 3, 5*

aSplitting of K site reported for K0.33WO 3 in Kudo

et al.

(1991"); structure refined in space group

P6322 in Pye and Dickens (1979"), P63 in Schultz

et al.

(1986a*).

bFor acid-etched sample.

References: 1, Oi

et al.

(1992); 2, Kihlborg and Hussain (1979); 3, Remeika

et al.

(1967); 4, Labb6

et

al.

(1978); 5, Oi

et al.

(1993).

3. AB2C n

Types (n > 2)

CeAl2Ga 2 type, tI10, (193)

I4/mmm-eda

substitution derivative of BaA14, D13

LaRu2P1.89, T c = 4.1 K, SX, R = 0.028

a = 4.031, c = 10.675/~, Z = 2, Fig. 6.13 (Jeitschko

et al.,

1987)

Atom WP x y z Occ.

La ~ 2(a) 0 0 0

1 1

Ru 4(d) 0 ~ a

P 4(e) 0 0 0.3593

0.947

aRefined occupancy 0.997(2).

Compound a a(A) c(A)

Tc(K ) Ref.

URu2Si 2 4.126 9.568 1.2 1", 2

CeCu2 Si2 b 4.1012 9.925 0.67 3, 4*

SrRu2P2 4.032 11.122 <1.8 5*

LaRu2P2 4.031 10.675 4.1 5"

aData for RRu2P 2 (R ---- Ca, Ba, Y, Ce-Nd, Sm-Yb; Tr < 1.8 K for R = Ca, Ba, Y) reported in

Jeitschko

et al.

(1987).

bSample of nominal composition Ce0.193Cu0.428i0.387.

References: 1, Cordier

et al.

(1985); 2, Wfichner

et al.

(1993); 3, Ishikawa and Braun (1983); 4,

Neumann

et al.

(1988); 5, Jeitschko

et aL

(1987).

J. Tabulated Data 215

YB2C 2 type, tP10, (131)

P42/mmc-mke

LaB2C2 a, SX, R = 0.038

a = 3.8218, c = 7.9237 A, Z = 2 (Bauer and Bars, 1980)

Atom WP x y z

1

La 2(e) 0 0

1 1

B 4(k) 0.226 ~

1 0

C 4(m) 0.173

aOriginal description in space group

P42c

does not take into consideration all symmetry elements

(Cenzual

et al.,

1991).

Compound a a(A) c(A) Tc (K) Ref.

YB2C 2 3.780 7.111 3.6 1, 2*

LaBeC 2 3.823 7.927 <1.8 1, 3*

DyBzC 2 3.779 7.119 n.o. 1, 4*

LuBzC 2 3.762 6.890 2.4 1

aData for RB2C 2 (R -- Ce-Nd, Sm-Tb, Ho-Yb; superconductivity not observed or not investigated)

reported in Fishel and Eick (1969) and Sakai

et al.

(1982).

References: 1, Sakai

et aL

(1982); 2, Bauer and Nowotny (1971); 3, Bauer and Bars (1980); 4, Bauer

and Debuigne (1972).

Bao.67Pt3B 2 type, hP12, (194)

P63/mmc-hfa

Bao.67Pt3B2 a, T c --- 5.60 K, PX, R o = 0.077

a -- 6.161, c = 5.268 A, Z = 2 (Shelton, 1978)

Atom WP x y z Occ.

Ba 2(a) 0 0 0

1

Pt 6(h) 0.512 0.024

1 2

0.033

B 4(f) ~

0.67

apossibly isotypic with Ba2Ni9B 6 with ordered vacancies, space group

R3c,

a -- 10.029, c = 14.533/~

(Jung and Quentmeier, 1980").

Compound a(A) c(A) T c (K) Ref.

Cao.67 Pt 3 B 2 5.989 5.127 1.57 1

Sro.67Pt3B 2 6.092 5.184 2.78 1

Bao.67 Pt3 B 2 6.161 5.268 5.60 1 *

Reference: 1, Shelton (1978).

Poole Ch.P., Jr. Handbook of Superconductivity

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