Poole Ch.P., Jr. Handbook of Superconductivity

226

Chapter 6: Crystal Structures of Classical Superconductors

gT c

--

11.8 K obtained at high pressure (Jorgensen

et aL,

1987).

hT c

= 11.8 K reported for Cu2Mo6S 8 at 0.5 GPa (Shelton

et al.,

1975).

"Wyckoff sequence fac reported for Li3.2Mo6Se 8 (Cava

et al.,

1984").

JValue taken from figure.

kAt 1073 K.

References: 1, Tarascon

et al.

(1984a); 2, Ritter

et al.

(1992); 3, Cava

et al.

(1984); 4, Gocke

et al.

(1987); 5, Fischer (1978); 6, Potel

et al.

(1979); 7, Chevrel

et al.

(1971); 8, Marezio

et al.

(1973); 9,

Kubel and Yvon (1988); 10, Geantet

et al.

(1987); 11, Koppelhuber-Bitschnau

et al.

(1990); 12, Kubel

and Yvon (1987); 13, Jorgensen and Hinks (1986); 14, Fischer

et al.

(1993); 15, Yvon (1979); 16,

Pefia

et al.

(1986); 17, Pefia

et al.

(1985); 18, Pefia

et al.

(1984); 19, Sergent

et al.

(1978); 20, Umarji

et al.

(1980); 21, Guillevic

et al.

(1976a); 22, Shamrai

et al.

(1987); 23, Yvon

et al.

(1977); 24,

Shamrai

et al.

(1990); 25, Gocke

et al.

(1987); 26, Tarascon

et al.

(1983); 27, Tarascon

et al.

(1984b);

28, Chevrel and Sergent (1982); 29, Guillevic

et al.

(1976b); 30, Chevreau and Johnson (1986); 31,

Shelton

et al.

(1976); 32, de Novion

et al.

(1981b); 33, Sergent and Chevrel (1973); 34, Sergent and

Chevrel (1972); 35, Lipka and Yvon (1980); 36, Mironov

et al.

(1987); 37, H6nle and Yvon (1987).

7. A2BmC n

Types (m, n > 2)

U2Co3Si s type,

o140,

(72)

Ibam-j3gba

La2Rh3Si 5, T c = 4.4 K, SX, R = 0.029

a -- 9.944, b = 11.886, c = 5.855 A, Z = 4 (Venturini

et al.,

1989; Chevalier

et al.,

1982b)

Atom WP x y z

La 8(./') 0.2660 0.3691 0

Rh(1) 8(/') 0.1067 0.1381 0

1 0 1

Rh(2) 4(b) ~

Si(1) 8(j) 0.3478 0.1063 0

1

Si(2) 8(g) 0 0.2755

1

Si(3) 4(a) 0 0

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

YzRh3 Si 5 9.78 11.69 5.672 2.7 1

La2Rh3Si 5 9.90 11.84 5.828 4.4 1, 2*

Dy2Rh3 Si 5 9.80 11.67 5.685 n.o. 1"

Y2Ir3 Si 5 9.877 11.693 5.714 3.05 3

aData for R2Rh3Si 5 (R = Nd, Sm, Gd-Er; superconductivity not observed) reported in Chevalier

et al.

(1982b).

References: 1, Chevalier

et aL

(1982b); 2, Venturini

et al.

(1989); 3, Hirjak

et al.

(1985).

U2Mn3Si s type, tP40, (128)

P4/mnc-h3ged

Lu2Fe3Si 5, T e = 6.1 K, SX, R = 0.054

a = 10.346, c -- 5.3875 A, Z = 4 (Chabot, 1984; Braun, 1980)

Atom WP x

Lu 8(h) 0.2625 0.4306

Fe(1) 8(h) 0.1428 0.1228

1

Fe(2) 4(d) 0

0

1

4

(continued)

J. Tabulated Data 227

Si(1) 8(h) 0.0231 0.3188 0

1

Si(2) 8(g) 0.1786 0.6786

Si(3) 4(e) 0 0 0.249

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

Y2Re3Si5 10.88 5.533 1.76 1, 2

SC 2Fe

3 Si 5 10.225 5.275 4.52 3

Y2Fe3Si5 10.43 5.47 2.4 3

TmzFe3Si 5 10.376 5.426 1.3 3, 2

LuzFe3 Si 5 10.34 5.375 6.1 3, 4*

aData for R2Fe3Si 5 (R = Sm, Gd-Er, Yb; superconductivity not observed) reported in Braun (1980).

6Value taken from figure.

References: 1, Bodak

et al.

(1978); 2, Johnston and Braun (1982); 3, Braun (1980); 4, Chabot (1984).

TI2Fe6Te6 type,

hP14,

(176)

P63/m-h2c

T12Mo6Se6, T c = 5.84 K, SX, R = 0.049

a = 8.918, c -- 4.482 A, Z = 1 (H6nle

et al.,

1980; Armici

et al.,

1980)

Atom WP x

T1

1 2 1

1

Mo 6(h) 0.1530 0.1857

1

Se 6(h) 0.3658 0.0656

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

Ref.

K2Mo6S 6 8.7203 4.4076 ... 1"

Rb2Mo6 S 6 8.9589 4.4114 -.- 1 *

Cs 2 Mo 6

S 6

9.2698 4.4191 9 -- 1 *

Mo6Se 6 8.35 4.44 < 1 2, 3

In2Mo6Se 6 8.835 4.492 < 1 4*, 3

T12Mo6Se 6 8.918 4.482 5.846 4", 5, 6*

In2Mo6Te6 9.326 4.590 < 1 4*, 3

T12Mo6Te 6 9.428 4.583 < 1 4*, 3

aData for A2Mo6Se 6 (A = Li, Na, K, Rb, Cs, Ba, Ag; T c < 1.2 K, A -- Ba not investigated) and

AzMo6Te6 (A = Na, K, Rb, Cs, Ba; T c < 1.2 K, A -- Ba not investigated) reported in Chevrel

et al.

(1985); Tarascon

et al.

(1984c).

6Midpoint, for other samples Tc -- 2.6-3.2 K; T~ ~ 3 K reported in Tarascon

et al.

(1984c).

References: 1, Huster

et al.

(1983); 2, Chevrel

et al.

(1985); 3, Tarascon

et aL

(1984c); 4, H6nle

et al.

(1980); 5, Armici

et al.

(1980); 6, Potel

et al.

(1980).

228

Chapter 6: Crystal Structures of Classical Superconductors

LasBzC 6 type, tP52, (75)

P4-d18b2a2

deformation derivative of Ce 5 B 2

C6 a

LasB2C 6, T c = 6.9 K, SX, R = 0.079

a = 8.585, c -- 12.313 A, Z = 4 (Bauer and Bars, 1983" Bauer and Politis, 1982)

Atom WP x y z

Occ.

La(1) 4(d) 0.0996 0.2961 0.2333

La(2) 4(d) 0.2042 0.4013 0.5090

La(3) 4(d) 0.2991 0.0978 0.7227

La(4) 4(d) 0.4022 0.2004 0.0220

1 1 0.2715

La(5) l(b) i

1 1 0.7623

La(6) l(b) ~

La(7) l(a) 0 0 0.0000

La(8) l(a) 0 0 0.4932

B(1) 4(d) 0.179 0.374 0.8715

B(2) 4(d) 0.385 0.194 0.3315

C(1) 4(d) 0.019 0.038 0.6825

C(2) 4(d) 0.019 0.038 0.7865

C(3) 4(d) 0.038 0.019 0.2045

C(4) 4(d) 0.038 0.019 0.2855

C(5) 4(d) 0.092 0.304 0.0365

C(6) 4(d) 0.202 0.402 0.7085

C(7) 4(d) 0.315 0.114 0.4785

C(8) 4(d) 0.405 0.218 O. 1715

C(9) 4(d) 0.462 0.481 0.0585

C(10) 4(d) 0.462 0.481 0.9735

C(11) 4(d) 0.481 0.462 0.4755

C(12) 4(d) 0.481 0.462 0.5565

0.25

aDifferent number of split sites considered.

Compound a(A)

c(A) Tc(K ) Ref.

LasB2C 6 8.585 12.313 6.9 1", 2

CesB2C 6 8.418 12.077 ... 3*

HosB2C 6 7.981 11.561 ... 4

References: 1, Bauer and Bars (1983); 2, Bauer and Politis (1982); 3, Bauer and Bars (1982); 4, Bauer

et al.

(1985).

8. A tBmC n

Types (l, m, n > 3)

La3Rh4Snl3 type, phase I', c/320, (214)

I4132-t'4h2g2eba

La3Rh4Snl3 , T c -- 3.2 K, PX a, R e = 0.0848

a -- 19.4918A, Z = 16 (Bordet

et al.,

1991" Espinosa

et al.,

1982)

Atom WP x

1

La(1) 24 (h)

1

La(2) 24 (g) g

1

Rh(1) 24 (h) g

1

Rh(2) 24 (g) g

0.2495

0.625

0.125

0.0005

0.4995

0.625

0.375

(continued)

J.

Tabulated Data 229

Rh(3) 8 (D) 7 7

g

1 1

Rh(4) 8 (a) g

Sn(1) 48 (i) 0.0003 0.1432

Sn(2) 48 (i) 0.001 0.1532

Sn(3) 48 (i) 0.0924 0.2497

Sn(4) 48 (i) 0.251 0.3281

Sn(5) 16 (e) 0.0011 0.0011

7

g

1

8

0.4257

0.0773

0.329

0.4039

0.0011

aSynchrotron radiation.

YbsRh4Snl3 type a, phase I,

cP40,

(223)

Pm3n-keca

Yb2.80RhaSnl3.20, T c = 8.6K, SX, R - 0.015

a = 9.676 A, Z - 2, Fig. 6.15 (Hodeau

et al.,

1980; Espinosa

et al.,

1982)

Atom WP x y z

1 0 1

Yb b 6(c) ~

1 1 1

Rh 8(e) ~ ~

Sn(1) 24(k) 0 0.15333 0.30570

Sn(2) c 2(a) 0 0 0

aSometimes referred to as Pr3Rh4Snl3 type, however, Pr3Rh4Snl3 was later found to crystallize with

phase I' (La3RhaSn13) type structure; splitting of site in Wyckoff position 24(k) reported for

Y3Co4Gel3 (Bruskov

et al.,

1986).

byb = Ybo.915Sno.085.

CSn(2 ) - Sno.943Yb0.057.

Compound a(A) Tc(K ) Ref.

Y3Ru4Gel3 8.962 1.7 1"

Lu3Rh4Gel3 8.912 a 2.3 1

Y3Os4Gel3 8.985 3.9 1

Lu3Os4Gel3 8.938 a 3.6 1

Ca3Rh4Gel3 9.025 2.1 2

Ca3Ir4Gel3 9.055 1.7 2

La3Ru4Snl3 b 9.772 3.9

La 3RuPd 3 Sn13 c 9.780 4.8

Th3Os4Sn13 9.721 5.6

Ca3Co4Snl3 9.584 5.9

La3Co4Snl3 9.641 2.8

Yb3Co4Snl3 9.563 2.5

Ca3Rh4Sn13 9.702 8.7

Sr3RhaSnl3 9.800 4.3

Yb3Rh4Snl3 9.675 8.6

Th3Rh4Snl3 9.692 1.9

Ca3IraSnl3 9.718 7.1

Sr3Ir4Snl3 9.807 5.1

La3IraSn13 9.755 2.6

Th3Ir4Snl3 9.695 2.6

3

4

4,5*

4, 6", 5*

4,5*

4,

4

La3Rh4Pbl3 10.031 2.2

(continued)

230 Chapter 6: Crystal Structures of Classical Superconductors

aValue taken from figure.

bComposition LaRul.sSn4. 5 from chemical analysis; structure with site Sn(2) occupied by La reported

for LaRuSn 3 in Eisenmann and Sch/ifer (1986).

CRu/Pd ratio from nominal composition; composition LaRul. 1Pd0.1 Sn4.3 from chemical analysis.

References: 1, Segre

et al.

(1981); 2, Venturini

et aL

(1986); 3, Espinosa

et aL

(1980); 4, Espinosa

et

al.

(1982); 5, Miraglia

et aL

(1986); 6, Hodeau

et al.

(1980).

ScsCo4Silo type, tP38, (127)

P4/mbm-ji2h2ga

Sc5Co4Silo, T c -- 4.53 K, SX, R = 0.04

a = 12.01, c = 3.936 A, Z = 2 (Braun

et al.,

1980; Yang

et al.,

1986)

Atom WP x y z

1

Sc(1) 4(h) 0.1756 0.6756

1

Sc(2) 4(h) 0.6118 0.1118

Sc(3) 2(a) 0 0 0

Co 8(/) 0.2460 0.0240 0

1

Si(1) 8(j') 0.1638 0.0031

Si(2) 8(i) 0.1575 0.1985 0

Si(3) 4(g) 0.0679 0.5679 0

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

Sc5Co4Silo 12.01 3.936 4.53 1", 2

ScsRh4Sil0 12.325 4.032 8.27 1, 2

ScsIr4Sil0 12.316 4.076 8.29 1, 2

Y5 Ir4 Silo 12.599 4.234 3.10 2

LusRh 4 Silo 12.502 4.137 3.95 2

Lu5 Ir 4 Silo 12.475 4.171 3.91 2

Y5Os4Gelo 13.006 4.297 9.06 1, 2

YsRh4Gelo 12.953 4.272 1.35 2

YsIraGelo 12.927 4.308 2.76 1, 2

Lu5Rh 4 Gelo 12.850 4.208 2.79 2

LusIr4Gelo 12.831 4.252 2.60 2

aData for RsRh4Silo and RsIr4Gel0 (R --Gd-Yb; T c < 1.4 K) reported in Venturini

et al.

(1984);

T c = 9.7 and 10.5K reported for phases of approximate compositions Y4Os4Sil3 and YsOs4Sil5

(unknown structures) in Gueramian

et al.

(1988).

References: 1, Braun

et al. (1980);

2, Yang

et al. (1986).

J.

Tabulated Data

231

Er4Rh~Sn19 type, phase II, t/232, (142)

I41/acd-gSf2edb

Er4.32Rh6Sn18.68, T c -- 0.97 K, SX, R = 0.033

a = 13.73, c = 27.42 A, Z = 8 (Hodeau

et al.,

1984)

Atom WP

x y

Z a

Er 32(g) 0.13343 0.11235

Rh(1) 32(g) 0.25609 0.25120

1

Rh(2) 16(d) 0

Sn( 1 ) 32(g) 0.0047 0.07420

Sn(2) 32(g) 0.08725 0.16149

Sn(3) 32(g) 0.17422 0.25919

Sn(4) 16(f) 0.1765 0.4265

Sn(5) 16(f) 0.3266 0.5766

Sn(6) 16(e) 0.2889 0

1

Sn(7) b 8(b) 0

0.30658

0.1251

0.25255

0.03777

0.41909

0.03792

1

_

8

1

_

8

1

4

1

8

aOrigin at 1.

bSn(7) = Sno.68Ero.32 .

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

Ref.

Er4Ru6 Snl9 13.730 27.354 < 1.1

Lu4Ru6 Sn19 13.692 27.263 < 1.1

Er4Co6Snl9 13.529 26.932 < 1.1

Lu4Co6Snl9 ...... 1.5

Sc4Rh6Snl9 13.565 27.034 4.5

Y4Rh6Snl9 13.772 27.456 3.2

HoaRh6Snl9 13.747 27.388 ...

Er a Rh6 Snl 9 13.725 27.365 1.2 b

TmaRh6 Sn19 13.706 27.320 2.3 b

Lu4Rh 6 Snl9 13.693 27.289 4.0

Sc4Ir6 Snl9 13.574 27.057 1.1

Er4Ir 6 Snl9 13.756 27.402 < 1.1

Tm4Ir6 Snl9 13.727 27.371 < 1.1

Yb4Ir6Snl9 13.757 27.444 ...

Lu4Ir 6Sn19 13.708 27.325 3.2

1,2

2

1,2

1

1,2,3"

1,2

1

1,2

aIdealized composition.

bMultiphase sample.

References: 1, Cooper (1980); 2, Espinosa

et al.

(1982); 3, Hodeau

et al.

(1984).

232

Chapter 6: Crystal Structures of Classical Superconductors

Tb4Rh6Sn19

type, phase II' (III), cF116, (225) Fm3m-kf2eca

Yb4.6Rh6Snl8.4 , SX,

RT, R -- 0.082 a

a = 13.772 A, Z = 4 (Miraglia et aL, 1987)

Atom WP x y z Occ.

Tb(1) 32(f) 0.3629 0.3629 0.3629 0.5

Tb(2) b 4(a) 0 0 0

Rh 24(e) 0.2553 0 0

Sn(1) 96(k) 0.1745 0.1745 0.0131 0.5

Sn(2) 32(f) 0.4124 0.4124 0.4124 0.5

1 1 1

Sn(3) 8(c) ~ ~

aRefinement considering triple microtwinning of phase II gave R = 0.074; refinement in space group

F43m reported in Vandenberg (1980).

bTb(2) _- Tb0.6Sn0. 4.

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

Sc4Rh6Gel9 12.605 1.9 1

Sc4Ir6Gel9 12.629 1.4 1

Y4Ru6Snl9 b 13.772 1.3 2

Sc4Os6Snl9 13.606 1.5 3

Y4Os6Snl9 13.801 2.5 2

Tb4Os6Snl9 13.813 1.4 3

Ho4Os6Snl9 13.774 1.4 3

Er4Os6Snl9 13.760 1.25 2

Tm4Os 6 Snl9 13.744 1.1 3

Lu4Os6Snl9 13.720 1.8 3

TbaRh6 Snl9 13.774 n.o. 3, 4*

Yalr6Snl9 13.773 2.2 3

Ca4Rh6Pbl9 14.23 3.3 1

aldealized composition.

bComposition YRUl. 1Sn3.1 from chemical analysis.

References: 1, Venturini et al. (1986); 2, Espinosa et al. (1980); 3, Espinosa et al. (1982); 4, Miraglia

et al. (1987).

J. Tabulated Data 233

d.

Quaternary Structure Types

LuNiBC type,

tP8,

(129)

P4/nmm-c3a

LuNiBC, SX, T = 296 K, R = 0.028

a = 3.4985, c -- 7.7556 A, Z = 2, Fig. 6.21 (Siegrist

et al.,

1994b)

Atom WP x y

Z a

1 1 0.66202

Lu 2(c) ~

3 1 0

Ni 2(a) ~

1 1

0.1511

B 2(c) g

1 1

0.3477

C 2(c) ~

aOrigin at center (2/m).

Compound a(A) c(A)

Tc(K ) Ref.

YNiBC 3.5660 7.5625 ...a 1

HoNiBC 3.5631 7.5486 b n.o. 2*

LuNiB C 3.4985 7.7556 n.o. 3 *

LaNiBN 3.725 7.590 <4.2 4, 5*

aT c =

3.0K reported for sample containing also YNi2B2C (T c = l l.0K) and Y3Ni4B4C3,

a -- 3.55190, c = 25.6454 A (superconducting phase not identified).

bMagnetic structure at 2.1 K determined.

References: 1, Kit6

et al.

(1997); 2, Huang

et al.

(1996); 3, Siegrist

et al.

(1994b); 4, Cava

et al.

(1994f); 5, Zandbergen

et al.

(1994b).

LuNi2B2C type,

tI12,

I4/mmm-edba

LuNi2B2C , T c = 16.6K, SX, R -- 0.025

a = 3.4639, c = 10.6313 A, Z -- 2, Fig. 6.21 (Siegrist

et al.,

1994a; Cava

et al.,

1994e)

Atom WP x y

1

Lu 2(b) 0 0

1 1

Ni 4(d) 0 ~

B 4(e) 0 0 0.1382

C 2(a) 0 0 0

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

Ref.

GdCo2B2C 3.548 10.271

LaRh2 B2 C 3.9019 10.2460

GdRhl.87B2 C 3.7491 10.4122

<4.2

...

Lair 2 B 2 C 3.8965 10.454 < 4.2

ScNi2B2C ...... 15.6 4

Sc0.5 Lu0.sNi2 B2 C 3.441 10.66 15.6 4

2 9

3*

2*

(continued)

234 Chapter 6: Crystal Structures of Classical Superconductors

YNi2B2C 3.533 10.566 15.6 2*, 5, 6*

Lao.sLuo.sNi2B2C 3.577 10.44 14.8 4

La0. 5Th0. 5Ni 2B 2C 3.746 9.929 3.9 4

HoNizB2C 3.527 10.5606 8.0 2", 5, 7*

ErNizBzC 3.509 10.582 10.5 2", 5

TmNizB2C 3.494 10.613 11.0 2", 5

YbNizB2C 3.483 10.633 ... 2*

LuNi2B2C 3.472 10.658 16.6 2", 5, 8*

ThNi 2 B 2 C 3.683 10.22 8.0 4

UNi2BzC 3.486 10.70 <2 4

YPd2BC 3.75 10.7 23.0 c 9, 10

ThPd2B2C 3.84 10.67 14.5 a 11, 12

YPt2B2C 3.79 10.71 10 13

YPtl.5 Auo.6B2 C ...... 11 14

LaPt2B2C 3.8681 10.705 10 15", 2*

LaPtl.sAuo.6B2C 3.8729 10.7401 11 16, 14

PrPt2B2C ...... 6 15

PrPtl.sAuo.6B2C 3.8358 10.7442 6.5 16, 14

ThPt 2B 2 C 3.83 10.86 6.5 11

aData for RNi2B2C (R -- La, Ce-Nd, Sm-Dy; T c < 4.2 K) reported in Siegrist

et al.

(1994a*); Cava

et

al.

(1994e); Gupta

et aL

(1995). Data for YTzBzC (T = Os, Co, Rh, Ir; T c < 4.2K) reported in

Nagarajan

et aL

(1995). Data for LaTzB2C (T = Rh, Ir; Tc < 1.4 K) reported in Cava

et al.

(1994c*).

6Magnetic structure at 5.1 and 2.2 K reported in Huang

et aL

(1995b*); substitution of 0.75% of Ni by

Co destroyed superconductivity, magnetic structure at 2 K reported in Huang

et al.

(1996").

CTc'~23

K reported for multiphase samples of compositions YPd4BC0. 2 or YPdsB3C0. 3, sometimes

showing second signal at ~ 10 K (superconducting phase not identified with certainty) (Nagarajan

et

al.,

1994; Hossain

et al.,

1994; Cava

et al.,

1994d).

aSecond signal at 21.5 K observed for sample of nominal composition ThPd3B3C (superconducting

phase not identified).

References: 1, Mulder

et al.

(1995); 2, Siegrist

et al.

(1994a); 3, Ye

et al.

(1996); 4, Lai

et al.

(1995); 5,

Cava

et al.

(1994e); 6, Chakoumakos and Paranthaman (1994); 7, Huang

et aL

(1995b); 8, Siegrist

et

al.

(1994b); 9, Zandbergen

et al.

(1994c); 10, Cava

et al.

(1994d); 11, Sarrao

et aL

(1994); 12,

Zandbergen

et al.

(1994d); 13, Yang

et aL

(1995); 14, Buchgeister

et al.

(1995); 15, Cava

et al.

(1994b); 16, Cava

et al.

(1994a).

La3Ni2B2N3 type,

t/20, (139)

I4/mmm-e3dba

La3Ni2B2N2.91 , T c = 13 K a, PN, RT,

Rwp

= 0.0697

a = 3.72512, c -- 20.5172A, Z = 2, Fig. 6.21 (Huang

et al.,

1995a; Cava

et al.,

199406

Atom WP x y z Occ.

La(1) 4(e) 0 0 0.3705

La(2) 2(a) 0 0 0

1 1

Ni 4(d) 0 ~

B 4(e) 0 0 0.1946

N(1) 4(e) 0 0 0.1246

1

N(2) 2(6) 0 0 0.91

aT c

varies from 12 to 13 K with nitrogen content.

bAltemative refinement in Zandbergen

et al. (1994b)

and Zandbergen and Cava (1995).

i

~ ~ ~ ~] ~ ~ ~-]

~ ~

~> ~

:~ -...1 ~ ~ ~ ~ ~ ~- ~- ~ ~ ~

-x. -x. *

.)(- ~'~

0

'--I

(1)

!

r,~

-'I

,m,

0

~>

~11 "a

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Poole Ch.P., Jr. Handbook of Superconductivity

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